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

C17H13F4NO — CID 132596954

IUPAC(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
SMILESC[C@]1(F)Cc2cc(C(F)(F)F)ccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H13F4NO/c1-16(18)10-12-9-13(17(19,20)21)7-8-14(12)22-15(23-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3/t16-/m1/s1
InChIKeyBLQITYIQNLQFIL-MRXNPFEDSA-N
MW323.29 g/mol
LogP5.04
Rot. Bonds1

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

(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine (PubChem CID 132596954) has the molecular formula C17H13F4NO and a molecular weight of 323.29 g/mol. Its IUPAC name is (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine.

Molecular Properties

Compound Name(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
PubChem CID132596954
Molecular FormulaC17H13F4NO
Molecular Weight323.29 g/mol
Exact Mass323.09
IUPAC Name(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
SMILESC[C@]1(F)Cc2cc(C(F)(F)F)ccc2N=C(c2ccccc2)O1
InChIInChI=1S/C17H13F4NO/c1-16(18)10-12-9-13(17(19,20)21)7-8-14(12)22-15(23-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3/t16-/m1/s1
InChIKeyBLQITYIQNLQFIL-MRXNPFEDSA-N
XLogP5.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.29
LogP ≤ 55.04
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-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine?
The IUPAC name of (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine (CID 132596954) is (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine.
What is the SMILES notation for (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine?
The canonical SMILES for (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine is C[C@]1(F)Cc2cc(C(F)(F)F)ccc2N=C(c2ccccc2)O1.
What is the InChIKey of (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine?
The InChIKey is BLQITYIQNLQFIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F4NO/c1-16(18)10-12-9-13(17(19,20)21)7-8-14(12)22-15(23-16)11-5-3-2-4-6-11/h2-9H,10H2,1H3/t16-/m1/s1.
What are the key properties of (4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine?
(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine has a molecular weight of 323.29 g/mol, XLogP of 5.04, 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-7-(trifluoromethyl)-5H-3,1-benzoxazepine is sourced from PubChem (CID 132596954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).