Mrv1909 12231916312D          

 31 35  0  0  0  0            999 V2000
   -2.3505   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -1.7899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.1399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9604   -0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.6850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9644    1.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 13  1  0  0  0  0
 15 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06077

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=CC=CC3=C1N2CCN3C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1

> <INCHI_KEY>
HOIIHACBCFLJET-SFTDATJTSA-N

> <FORMULA>
C24H28FN3O

> <MOLECULAR_WEIGHT>
393.506

> <EXACT_MASS>
393.221640697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9993109906877498

> <JCHEM_AVERAGE_POLARIZABILITY>
44.267216086786576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.5850946679999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.614662723599498

> <JCHEM_PKA_STRONGEST_BASIC>
8.465747281207197

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
116.42319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06077

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lumateperone

> <SYNONYMS>
Lumateperone

> <PRODUCTS>
Caplyta

> <SALTS>
Lumateperone tosylate

$$$$