2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide

C23H28N2O5 — CID 93121125

IUPAC2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
SMILESCOCCCN1Cc2cc(NC(=O)Cc3cccc(OC)c3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C23H28N2O5/c1-16-23(27)25(10-5-11-28-2)15-18-14-19(8-9-21(18)30-16)24-22(26)13-17-6-4-7-20(12-17)29-3/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyKGBCDOZPAKKTHE-INIZCTEOSA-N
MW412.49 g/mol
LogP3.02
Rot. Bonds8

About 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide

2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide (PubChem CID 93121125) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
PubChem CID93121125
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
SMILESCOCCCN1Cc2cc(NC(=O)Cc3cccc(OC)c3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C23H28N2O5/c1-16-23(27)25(10-5-11-28-2)15-18-14-19(8-9-21(18)30-16)24-22(26)13-17-6-4-7-20(12-17)29-3/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyKGBCDOZPAKKTHE-INIZCTEOSA-N
XLogP3.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide 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

2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
1-benzyl-3-[(2R)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121838
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
3-methoxy-N-[(2S)-2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121261
1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801782
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide (CID 93121125) is 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide is COCCCN1Cc2cc(NC(=O)Cc3cccc(OC)c3)ccc2O[C@@H](C)C1=O.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide?
The InChIKey is KGBCDOZPAKKTHE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-23(27)25(10-5-11-28-2)15-18-14-19(8-9-21(18)30-16)24-22(26)13-17-6-4-7-20(12-17)29-3/h4,6-9,12,14,16H,5,10-11,13,15H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide?
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide is sourced from PubChem (CID 93121125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).