4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C17H17NO2 — CID 3782109

IUPAC4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(CN2CCOc3ccccc3C2=O)cc1
InChIInChI=1S/C17H17NO2/c1-13-6-8-14(9-7-13)12-18-10-11-20-16-5-3-2-4-15(16)17(18)19/h2-9H,10-12H2,1H3
InChIKeyHXQDQUVMPHFJCT-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.03
Rot. Bonds2

About 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 3782109) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID3782109
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(CN2CCOc3ccccc3C2=O)cc1
InChIInChI=1S/C17H17NO2/c1-13-6-8-14(9-7-13)12-18-10-11-20-16-5-3-2-4-15(16)17(18)19/h2-9H,10-12H2,1H3
InChIKeyHXQDQUVMPHFJCT-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 3782109) is 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccc(CN2CCOc3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HXQDQUVMPHFJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13-6-8-14(9-7-13)12-18-10-11-20-16-5-3-2-4-15(16)17(18)19/h2-9H,10-12H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 267.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 3782109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).