(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C17H14F3NO2 — CID 71183243

IUPAC(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC[C@H]1COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1
InChIInChI=1S/C17H14F3NO2/c1-10-9-23-15-7-4-12(8-14(15)16(22)21-10)11-2-5-13(6-3-11)17(18,19)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyUXHDPTLMEQPKQZ-JTQLQIEISA-N
MW321.30 g/mol
LogP3.88
Rot. Bonds1

About (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 71183243) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID71183243
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC[C@H]1COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1
InChIInChI=1S/C17H14F3NO2/c1-10-9-23-15-7-4-12(8-14(15)16(22)21-10)11-2-5-13(6-3-11)17(18,19)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyUXHDPTLMEQPKQZ-JTQLQIEISA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 71183243) is (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is C[C@H]1COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1.
What is the InChIKey of (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is UXHDPTLMEQPKQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-10-9-23-15-7-4-12(8-14(15)16(22)21-10)11-2-5-13(6-3-11)17(18,19)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 321.30 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).