3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide

C26H26N2O5 — CID 42801703

IUPAC3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C26H26N2O5/c1-31-22-13-19(14-23(15-22)32-2)26(30)27-21-8-9-24-20(12-21)16-28(25(29)17-33-24)11-10-18-6-4-3-5-7-18/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,27,30)
InChIKeyICUKGZWQQDWHMQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.92
Rot. Bonds7

About 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide

3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 42801703) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID42801703
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C26H26N2O5/c1-31-22-13-19(14-23(15-22)32-2)26(30)27-21-8-9-24-20(12-21)16-28(25(29)17-33-24)11-10-18-6-4-3-5-7-18/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,27,30)
InChIKeyICUKGZWQQDWHMQ-UHFFFAOYSA-N
XLogP3.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 42801701
4-(2-methoxyethyl)-3-oxo-N-phenyl-5H-1,4-benzoxazepine-7-carboxamide
CID 91894681
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 42804167
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
CID 42801458
N-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93124289
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804254
3,5-dimethoxy-N-[4-(2-phenylethylamino)phenyl]benzamide
CID 112983238
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide (CID 42801703) is 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(CCc2ccccc2)C(=O)CO3)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is ICUKGZWQQDWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-22-13-19(14-23(15-22)32-2)26(30)27-21-8-9-24-20(12-21)16-28(25(29)17-33-24)11-10-18-6-4-3-5-7-18/h3-9,12-15H,10-11,16-17H2,1-2H3,(H,27,30).
What are the key properties of 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide?
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 446.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 42801703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).