(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine

C17H16FNO — CID 154715473

IUPAC(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine
SMILESCc1cccc2c1N=C(c1ccccc1)O[C@@](C)(F)C2
InChIInChI=1S/C17H16FNO/c1-12-7-6-10-14-11-17(2,18)20-16(19-15(12)14)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3/t17-/m1/s1
InChIKeyNXDXYTGHWSYRDR-QGZVFWFLSA-N
MW269.32 g/mol
LogP4.33
Rot. Bonds1

About (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine

(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine (PubChem CID 154715473) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine
PubChem CID154715473
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine
SMILESCc1cccc2c1N=C(c1ccccc1)O[C@@](C)(F)C2
InChIInChI=1S/C17H16FNO/c1-12-7-6-10-14-11-17(2,18)20-16(19-15(12)14)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3/t17-/m1/s1
InChIKeyNXDXYTGHWSYRDR-QGZVFWFLSA-N
XLogP4.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-fluoro-4,8-dimethyl-2-phenyl-5H-3,1-benzoxazepine
CID 132596947
(4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine
CID 132596948
(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
CID 132596954
(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine-7-carbonitrile
CID 132596955
(4R)-4-fluoro-2-phenyl-4-propan-2-yl-5H-3,1-benzoxazepine
CID 132596957
(4S)-4,7-difluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
CID 154715023
(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
CID 154715024
(4R)-4-tert-butyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
CID 154715474
4,4-dimethyl-2-phenyl-4H-3,1-benzoxazine
CID 341774
N-[4-(Trifluoromethyl)phenyl]benzimidic acid 2-hexenyl ester
CID 10760059
4-(Fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine
CID 122370987
2-Tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 122370992

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine (CID 154715473) is (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine is Cc1cccc2c1N=C(c1ccccc1)O[C@@](C)(F)C2.
What is the InChIKey of (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The InChIKey is NXDXYTGHWSYRDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-7-6-10-14-11-17(2,18)20-16(19-15(12)14)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
(4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine has a molecular weight of 269.32 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4,9-dimethyl-2-phenyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 154715473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).