(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile

C17H13FN2O — CID 132596955

IUPAC(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile
SMILESC[C@]1(F)Cc2cc(C#N)ccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H13FN2O/c1-17(18)10-14-9-12(11-19)7-8-15(14)20-16(21-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3/t17-/m1/s1
InChIKeyQDTWPNFFUQLRDM-QGZVFWFLSA-N
MW280.30 g/mol
LogP3.89
Rot. Bonds1

About (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile

(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile (PubChem CID 132596955) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile.

Molecular Properties

Compound Name(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile
PubChem CID132596955
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile
SMILESC[C@]1(F)Cc2cc(C#N)ccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H13FN2O/c1-17(18)10-14-9-12(11-19)7-8-15(14)20-16(21-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3/t17-/m1/s1
InChIKeyQDTWPNFFUQLRDM-QGZVFWFLSA-N
XLogP3.89
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile?
The IUPAC name of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile (CID 132596955) is (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile.
What is the SMILES notation for (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile?
The canonical SMILES for (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile is C[C@]1(F)Cc2cc(C#N)ccc2N=C(c2ccccc2)O1.
What is the InChIKey of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile?
The InChIKey is QDTWPNFFUQLRDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-17(18)10-14-9-12(11-19)7-8-15(14)20-16(21-17)13-5-3-2-4-6-13/h2-9H,10H2,1H3/t17-/m1/s1.
What are the key properties of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile?
(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile is sourced from PubChem (CID 132596955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).