2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one

C16H15NO2 — CID 102291977

IUPAC2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one
SMILESCc1ccc(C2COC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO2/c1-11-6-8-12(9-7-11)15-10-19-16(18)13-4-2-3-5-14(13)17-15/h2-9,15,17H,10H2,1H3
InChIKeyQFUIAMRWGBLHQM-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.32
Rot. Bonds1

About 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one

2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one (PubChem CID 102291977) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one
PubChem CID102291977
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one
SMILESCc1ccc(C2COC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO2/c1-11-6-8-12(9-7-11)15-10-19-16(18)13-4-2-3-5-14(13)17-15/h2-9,15,17H,10H2,1H3
InChIKeyQFUIAMRWGBLHQM-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-3-(4-methylphenyl)-5-phenylmorpholin-2-one
CID 11818002
3-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
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3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 102567383
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
(4R)-4-phenyl-1,3-oxazolidin-2-one;hydrochloride
CID 171184730
ethane;ethene;4-phenyl-1,3-oxazolidin-2-one
CID 144602725
(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86326370
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 57326435
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86312786
2-(4-hydroxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 78099399
11-(4-methylphenyl)-10,11-dihydro-5H-indeno[2,1-c][1,5]benzodiazepin-12-one
CID 11695771

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one?
The IUPAC name of 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one (CID 102291977) is 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one.
What is the SMILES notation for 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one?
The canonical SMILES for 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one is Cc1ccc(C2COC(=O)c3ccccc3N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one?
The InChIKey is QFUIAMRWGBLHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11-6-8-12(9-7-11)15-10-19-16(18)13-4-2-3-5-14(13)17-15/h2-9,15,17H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one?
2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one has a molecular weight of 253.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one is sourced from PubChem (CID 102291977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).