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

C23H28N2O3 — CID 42801679

IUPACN-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)CN(CC(C)C)C(=O)CO2)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-4-20(17-8-6-5-7-9-17)23(27)24-19-10-11-21-18(12-19)14-25(13-16(2)3)22(26)15-28-21/h5-12,16,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyNCJJPNVTVBTTJN-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.20
Rot. Bonds6

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

N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 42801679) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
PubChem CID42801679
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)CN(CC(C)C)C(=O)CO2)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-4-20(17-8-6-5-7-9-17)23(27)24-19-10-11-21-18(12-19)14-25(13-16(2)3)22(26)15-28-21/h5-12,16,20H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyNCJJPNVTVBTTJN-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399
(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006
(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121566
(2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121417
N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42804233
(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124562
(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124591
N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 42801701
N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93124034
3,4-dichloro-N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124030
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The IUPAC name of N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 42801679) is N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The canonical SMILES for N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc2c(c1)CN(CC(C)C)C(=O)CO2)c1ccccc1.
What is the InChIKey of N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The InChIKey is NCJJPNVTVBTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-20(17-8-6-5-7-9-17)23(27)24-19-10-11-21-18(12-19)14-25(13-16(2)3)22(26)15-28-21/h5-12,16,20H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 380.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 42801679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).