3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide

C27H28N2O5 — CID 42804221

IUPAC3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCCC(c1ccccc1)N1Cc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2OCC1=O
InChIInChI=1S/C27H28N2O5/c1-4-22(18-8-6-5-7-9-18)29-16-20-14-21(11-13-23(20)34-17-26(29)30)28-27(31)19-10-12-24(32-2)25(15-19)33-3/h5-15,22H,4,16-17H2,1-3H3,(H,28,31)
InChIKeyXAWSWVKGMSQSEY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.83
Rot. Bonds7

About 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide

3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 42804221) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID42804221
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCCC(c1ccccc1)N1Cc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2OCC1=O
InChIInChI=1S/C27H28N2O5/c1-4-22(18-8-6-5-7-9-18)29-16-20-14-21(11-13-23(20)34-17-26(29)30)28-27(31)19-10-12-24(32-2)25(15-19)33-3/h5-15,22H,4,16-17H2,1-3H3,(H,28,31)
InChIKeyXAWSWVKGMSQSEY-UHFFFAOYSA-N
XLogP4.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124446
3,4-dichloro-N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124030
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
4-(2-methoxyethyl)-3-oxo-N-phenyl-5H-1,4-benzoxazepine-7-carboxamide
CID 91894681
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93124034
N-[(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93120531
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42801679
3,4-dimethoxy-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 112982231

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide (CID 42804221) is 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide is CCC(c1ccccc1)N1Cc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2OCC1=O.
What is the InChIKey of 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is XAWSWVKGMSQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-22(18-8-6-5-7-9-18)29-16-20-14-21(11-13-23(20)34-17-26(29)30)28-27(31)19-10-12-24(32-2)25(15-19)33-3/h5-15,22H,4,16-17H2,1-3H3,(H,28,31).
What are the key properties of 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 42804221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).