(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one

C17H14F3NO3 — CID 95985647

IUPAC(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one
SMILESC[C@H]1Oc2ccccc2CN(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H14F3NO3/c1-11-16(22)21(10-12-4-2-3-5-15(12)23-11)13-6-8-14(9-7-13)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyHQGCEGMWZHHRGF-LLVKDONJSA-N
MW337.30 g/mol
LogP3.90
Rot. Bonds2

About (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one

(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 95985647) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one
PubChem CID95985647
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one
SMILESC[C@H]1Oc2ccccc2CN(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H14F3NO3/c1-11-16(22)21(10-12-4-2-3-5-15(12)23-11)13-6-8-14(9-7-13)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyHQGCEGMWZHHRGF-LLVKDONJSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-methyl-3-oxo-5H-1,4-benzoxazepin-4-yl]benzenesulfonamide
CID 97040549
(2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5H-1,4-benzoxazepin-3-one
CID 129369145
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
(6S,7aS)-6-bromo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 86673574
1-(2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
CID 134259735
4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one
CID 53335578
(2R)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9076169
(2S)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9076172
(2R)-7-amino-2-methyl-4-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]-1,4-benzoxazin-3-one
CID 170748523
11,15-dimethyl-12-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaen-10-one
CID 135009590
6-methyl-4-phenyl-2-(trifluoromethoxy)-1,3,4-oxadiazin-5-one
CID 69145701
(2S)-2-methyl-4H-chromen-3-one
CID 129362501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one (CID 95985647) is (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one is C[C@H]1Oc2ccccc2CN(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is HQGCEGMWZHHRGF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-11-16(22)21(10-12-4-2-3-5-15(12)23-11)13-6-8-14(9-7-13)24-17(18,19)20/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one?
(2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 337.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[4-(trifluoromethoxy)phenyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 95985647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).