4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile

C19H16FN3O — CID 121278160

IUPAC4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(/C(F)=C/c3ccc(C#N)cc3)c2N1
InChIInChI=1S/C19H16FN3O/c1-12-9-18(24)23-17-4-2-3-15(19(17)22-12)16(20)10-13-5-7-14(11-21)8-6-13/h2-8,10,12,22H,9H2,1H3,(H,23,24)/b16-10-/t12-/m1/s1
InChIKeyTXVXERCFNOJMBN-YUSFRKCESA-N
MW321.36 g/mol
LogP4.17
Rot. Bonds2

About 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile

4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile (PubChem CID 121278160) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
PubChem CID121278160
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(/C(F)=C/c3ccc(C#N)cc3)c2N1
InChIInChI=1S/C19H16FN3O/c1-12-9-18(24)23-17-4-2-3-15(19(17)22-12)16(20)10-13-5-7-14(11-21)8-6-13/h2-8,10,12,22H,9H2,1H3,(H,23,24)/b16-10-/t12-/m1/s1
InChIKeyTXVXERCFNOJMBN-YUSFRKCESA-N
XLogP4.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile with MolForge

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Related Compounds

1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
N-(5-fluoro-2-methylphenyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxamide
CID 2814486
N-(2,5-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 1149653
1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2824992
US10206931, Example 49
CID 121271815
US10206931, Example 265
CID 121277887
(4R)-6-(3-fluoro-4-
CID 121278032
US10206931, Example 223
CID 121278210
(4s)-1-Methyl-4-Phenyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 738782
4-[(E)-2-fluoro-1-
CID 121277665
US10206931, Example 78
CID 121271731
US10206931, Example 124
CID 121271735

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile (CID 121278160) is 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile is C[C@@H]1CC(=O)Nc2cccc(/C(F)=C/c3ccc(C#N)cc3)c2N1.
What is the InChIKey of 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The InChIKey is TXVXERCFNOJMBN-YUSFRKCESA-N. The full InChI is InChI=1S/C19H16FN3O/c1-12-9-18(24)23-17-4-2-3-15(19(17)22-12)16(20)10-13-5-7-14(11-21)8-6-13/h2-8,10,12,22H,9H2,1H3,(H,23,24)/b16-10-/t12-/m1/s1.
What are the key properties of 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-fluoro-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile is sourced from PubChem (CID 121278160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).