3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

C23H28N2O4 — CID 93121261

IUPAC3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)[C@H](C)O3)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)10-11-25-14-18-12-19(8-9-21(18)29-16(3)23(25)27)24-22(26)17-6-5-7-20(13-17)28-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyUYISRLNHNSETSI-INIZCTEOSA-N
MW396.49 g/mol
LogP4.10
Rot. Bonds6

About 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121261) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93121261
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)[C@H](C)O3)c1
InChIInChI=1S/C23H28N2O4/c1-15(2)10-11-25-14-18-12-19(8-9-21(18)29-16(3)23(25)27)24-22(26)17-6-5-7-20(13-17)28-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyUYISRLNHNSETSI-INIZCTEOSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide 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

1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801782
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289
2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42804150
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121125
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121227
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121874
1-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 93121875

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121261) is 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is COc1cccc(C(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)[C@H](C)O3)c1.
What is the InChIKey of 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is UYISRLNHNSETSI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)10-11-25-14-18-12-19(8-9-21(18)29-16(3)23(25)27)24-22(26)17-6-5-7-20(13-17)28-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).