N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide

C29H32N2O7 — CID 93120531

IUPACN-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(CCN2Cc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3O[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C29H32N2O7/c1-18-29(33)31(13-12-19-6-9-24(34-2)26(14-19)36-4)17-21-15-22(8-11-23(21)38-18)30-28(32)20-7-10-25(35-3)27(16-20)37-5/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,30,32)/t18-/m0/s1
InChIKeyDPHZWYIJNZPIAJ-SFHVURJKSA-N
MW520.58 g/mol
LogP4.33
Rot. Bonds9

About N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide

N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide (PubChem CID 93120531) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
PubChem CID93120531
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC NameN-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(CCN2Cc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3O[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C29H32N2O7/c1-18-29(33)31(13-12-19-6-9-24(34-2)26(14-19)36-4)17-21-15-22(8-11-23(21)38-18)30-28(32)20-7-10-25(35-3)27(16-20)37-5/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,30,32)/t18-/m0/s1
InChIKeyDPHZWYIJNZPIAJ-SFHVURJKSA-N
XLogP4.33
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289
2-chloro-N-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801518
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93120504
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-1,3-benzodioxole-5-carboxamide
CID 93121507
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42804150
N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124255

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide (CID 93120531) is N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide is COc1ccc(CCN2Cc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3O[C@@H](C)C2=O)cc1OC.
What is the InChIKey of N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The InChIKey is DPHZWYIJNZPIAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-18-29(33)31(13-12-19-6-9-24(34-2)26(14-19)36-4)17-21-15-22(8-11-23(21)38-18)30-28(32)20-7-10-25(35-3)27(16-20)37-5/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,30,32)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide has a molecular weight of 520.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 93120531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).