4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide

C25H24N2O3 — CID 91894734

IUPAC4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1
InChIInChI=1S/C25H24N2O3/c1-2-18-8-11-22(12-9-18)26-25(29)20-10-13-23-21(14-20)16-27(24(28)17-30-23)15-19-6-4-3-5-7-19/h3-14H,2,15-17H2,1H3,(H,26,29)
InChIKeyYXIYTPWTHIVIAP-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.42
Rot. Bonds5

About 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide

4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide (PubChem CID 91894734) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
PubChem CID91894734
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1
InChIInChI=1S/C25H24N2O3/c1-2-18-8-11-22(12-9-18)26-25(29)20-10-13-23-21(14-20)16-27(24(28)17-30-23)15-19-6-4-3-5-7-19/h3-14H,2,15-17H2,1H3,(H,26,29)
InChIKeyYXIYTPWTHIVIAP-UHFFFAOYSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
4-(2-methoxyethyl)-3-oxo-N-phenyl-5H-1,4-benzoxazepine-7-carboxamide
CID 91894681
4-benzyl-N-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894716
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 42804167
4-(2,3-dihydroindol-1-ylmethyl)-N-(4-ethylphenyl)benzamide
CID 99953473
3,4-dichloro-N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124030
N-(4-ethylphenyl)benzamide
CID 774063
N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 42801701

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide (CID 91894734) is 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide is CCc1ccc(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1.
What is the InChIKey of 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is YXIYTPWTHIVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-18-8-11-22(12-9-18)26-25(29)20-10-13-23-21(14-20)16-27(24(28)17-30-23)15-19-6-4-3-5-7-19/h3-14H,2,15-17H2,1H3,(H,26,29).
What are the key properties of 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 91894734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).