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

C17H16FNO — CID 132596948

IUPAC(4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine
SMILESCc1ccc2c(c1)C[C@](C)(F)OC(c1ccccc1)=N2
InChIInChI=1S/C17H16FNO/c1-12-8-9-15-14(10-12)11-17(2,18)20-16(19-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/t17-/m1/s1
InChIKeyNJRIHPCSEIPINS-QGZVFWFLSA-N
MW269.32 g/mol
LogP4.33
Rot. Bonds1

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

(4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine (PubChem CID 132596948) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine
PubChem CID132596948
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine
SMILESCc1ccc2c(c1)C[C@](C)(F)OC(c1ccccc1)=N2
InChIInChI=1S/C17H16FNO/c1-12-8-9-15-14(10-12)11-17(2,18)20-16(19-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/t17-/m1/s1
InChIKeyNJRIHPCSEIPINS-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine (CID 132596948) is (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine is Cc1ccc2c(c1)C[C@](C)(F)OC(c1ccccc1)=N2.
What is the InChIKey of (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
The InChIKey is NJRIHPCSEIPINS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-8-9-15-14(10-12)11-17(2,18)20-16(19-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of (4S)-4-fluoro-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine?
(4S)-4-fluoro-4,7-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-4,7-dimethyl-2-phenyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 132596948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).