N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

C21H22N2O3 — CID 42801701

IUPACN-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2)C1CC1
InChIInChI=1S/C21H22N2O3/c24-20-14-26-19-9-8-18(22-21(25)16-6-7-16)12-17(19)13-23(20)11-10-15-4-2-1-3-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,22,25)
InChIKeyAPTRCJUUPXJYNE-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds5

About N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide (PubChem CID 42801701) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
PubChem CID42801701
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2)C1CC1
InChIInChI=1S/C21H22N2O3/c24-20-14-26-19-9-8-18(22-21(25)16-6-7-16)12-17(19)13-23(20)11-10-15-4-2-1-3-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,22,25)
InChIKeyAPTRCJUUPXJYNE-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
CID 42801458
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42801679
4-(2-methoxyethyl)-3-oxo-N-phenyl-5H-1,4-benzoxazepine-7-carboxamide
CID 91894681
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide (CID 42801701) is N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide is O=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2)C1CC1.
What is the InChIKey of N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The InChIKey is APTRCJUUPXJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-14-26-19-9-8-18(22-21(25)16-6-7-16)12-17(19)13-23(20)11-10-15-4-2-1-3-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,22,25).
What are the key properties of N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 42801701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).