Metabolite CNS7054

Name

CNS7054

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0HXB5NG8TY

CAS number

Not Available

Weight

Average: 425.286
Monoisotopic: 424.053489

Chemical Formula

C₂₀H₁₇BrN₄O₂

InChI Key

YOIMNRZPSLYTHB-INIZCTEOSA-N

InChI

InChI=1S/C20H17BrN4O2/c1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,27)/t16-/m0/s1

IUPAC Name

3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoic acid

SMILES

CC1=CN=C2[C@H](CCC(O)=O)N=C(C3=CC=CC=N3)C3=CC(Br)=CC=C3N12

Reactions

Remimazolam

CNS7054

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-b25dceb69d24a39416a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0001900000-0ecd28391f43e860c8aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-ca04847bee8c83b3d799
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9003400000-5ea3180b86f255270e14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-1069100000-f2c723d1d2425dbb70a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9021000000-f79359c74ab4c182a230

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.09328	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.45126	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.85323	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32697517

Predicted Properties

Property	Value	Source
Water Solubility	0.0324 mg/mL	ALOGPS
logP	3.2	ALOGPS
logP	2.26	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.51	Chemaxon
pKa (Strongest Basic)	5.61	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	80.37 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	114.95 m³·mol^-1	Chemaxon
Polarizability	40.87 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite CNS7054

Structure for CNS7054

Collision Cross Sections (CCS)