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

C17H16FNO — CID 154715024

IUPAC(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
SMILESCC[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H16FNO/c1-2-17(18)12-14-10-6-7-11-15(14)19-16(20-17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/t17-/m1/s1
InChIKeyNUUGMDPANOZULH-QGZVFWFLSA-N
MW269.32 g/mol
LogP4.41
Rot. Bonds2

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

(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine (PubChem CID 154715024) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
PubChem CID154715024
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
SMILESCC[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H16FNO/c1-2-17(18)12-14-10-6-7-11-15(14)19-16(20-17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/t17-/m1/s1
InChIKeyNUUGMDPANOZULH-QGZVFWFLSA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine (CID 154715024) is (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine is CC[C@]1(F)Cc2ccccc2N=C(c2ccccc2)O1.
What is the InChIKey of (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
The InChIKey is NUUGMDPANOZULH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FNO/c1-2-17(18)12-14-10-6-7-11-15(14)19-16(20-17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/t17-/m1/s1.
What are the key properties of (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine?
(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine has a molecular weight of 269.32 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine is sourced from PubChem (CID 154715024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).