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

C16H14FNO — CID 132596950

IUPAC(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
SMILESC[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C16H14FNO/c1-16(17)11-13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m1/s1
InChIKeyCNPMNSSWCQDVCU-MRXNPFEDSA-N
MW255.29 g/mol
LogP4.02
Rot. Bonds1

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

(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine (PubChem CID 132596950) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
PubChem CID132596950
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
SMILESC[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C16H14FNO/c1-16(17)11-13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m1/s1
InChIKeyCNPMNSSWCQDVCU-MRXNPFEDSA-N
XLogP4.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 2,2,2-Trifluoro-N-phenylacetimidate
CID 23583338
4,4-Dimethyl-2-prop-1-ynyl-3,1-benzoxazine
CID 168284120
6-Methoxydibenzo[b,f]azocine
CID 5382269
(4S)-2-tert-butyl-4-fluoro-4-methyl-5H-3,1-benzoxazepine
CID 132596944
(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)-7-chloro-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
CID 132596951
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine (CID 132596950) is (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine is C[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1.
What is the InChIKey of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine?
The InChIKey is CNPMNSSWCQDVCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14FNO/c1-16(17)11-13-9-5-6-10-14(13)18-15(19-16)12-7-3-2-4-8-12/h2-10H,11H2,1H3/t16-/m1/s1.
What are the key properties of (4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine?
(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine has a molecular weight of 255.29 g/mol, XLogP of 4.02, 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-methyl-2-phenyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 132596950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).