4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one

C18H19NO3 — CID 53335578

IUPAC4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccccc1CN1Cc2ccccc2OC(C)C1=O
InChIInChI=1S/C18H19NO3/c1-13-18(20)19(11-14-7-3-5-9-16(14)21-2)12-15-8-4-6-10-17(15)22-13/h3-10,13H,11-12H2,1-2H3
InChIKeyAXQAMCNBFIDRAA-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.00
Rot. Bonds3

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

4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one (PubChem CID 53335578) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one
PubChem CID53335578
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccccc1CN1Cc2ccccc2OC(C)C1=O
InChIInChI=1S/C18H19NO3/c1-13-18(20)19(11-14-7-3-5-9-16(14)21-2)12-15-8-4-6-10-17(15)22-13/h3-10,13H,11-12H2,1-2H3
InChIKeyAXQAMCNBFIDRAA-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801795
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
CID 93121507
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93124500
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93124508
2-[(2-methoxyphenyl)methyl]-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 3828179
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124502
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one (CID 53335578) is 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one is COc1ccccc1CN1Cc2ccccc2OC(C)C1=O.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is AXQAMCNBFIDRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-18(20)19(11-14-7-3-5-9-16(14)21-2)12-15-8-4-6-10-17(15)22-13/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one?
4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 297.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-2-methyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53335578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).