4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C23H19F2NO2 — CID 71203028

IUPAC4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2c(F)cccc2F)CCO3)cc1
InChIInChI=1S/C23H19F2NO2/c1-15-5-7-16(8-6-15)17-9-10-22-18(13-17)23(27)26(11-12-28-22)14-19-20(24)3-2-4-21(19)25/h2-10,13H,11-12,14H2,1H3
InChIKeyFXFXHCFNKDEWIP-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.98
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71203028) has the molecular formula C23H19F2NO2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71203028
Molecular FormulaC23H19F2NO2
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2c(F)cccc2F)CCO3)cc1
InChIInChI=1S/C23H19F2NO2/c1-15-5-7-16(8-6-15)17-9-10-22-18(13-17)23(27)26(11-12-28-22)14-19-20(24)3-2-4-21(19)25/h2-10,13H,11-12,14H2,1H3
InChIKeyFXFXHCFNKDEWIP-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-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-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71203028) is 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2c(F)cccc2F)CCO3)cc1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FXFXHCFNKDEWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO2/c1-15-5-7-16(8-6-15)17-9-10-22-18(13-17)23(27)26(11-12-28-22)14-19-20(24)3-2-4-21(19)25/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 379.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71203028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).