Metabolite 4-hydroxy Nebivolol

Name

4-hydroxy Nebivolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 421.441
Monoisotopic: 421.170079235

Chemical Formula

C₂₂H₂₅F₂NO₅

InChI Key

SHOYFMMYOPYJML-UHFFFAOYSA-N

InChI

InChI=1S/C22H25F2NO5/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2

IUPAC Name

6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

SMILES

OC(CNCC(O)C1CC(O)C2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

Reactions

Nebivolol

4-hydroxy Nebivolol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0100900000-8447055ca6bfa693fe78
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0342900000-39e8c3ef06e4164fc5a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v4i-0940500000-fca55c8b6a63317964a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0970400000-4f54e4bcecabe8b839e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l0-1973200000-061379352284ee4da98c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ukm-0910100000-779a408ddddaa350865c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.92644	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.28444	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.20613	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.326 mg/mL	ALOGPS
logP	2.5	ALOGPS
logP	1.9	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.4	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	91.18 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	104.79 m³·mol^-1	Chemaxon
Polarizability	42.78 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	Yes	Chemaxon

Metabolite 4-hydroxy Nebivolol

Structure for 4-hydroxy Nebivolol

Collision Cross Sections (CCS)