1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one

C27H28N2O3 — CID 110229967

IUPAC1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C27H28N2O3/c1-28-16-17-29(27(31)20-10-4-3-5-11-20)19-22(26(28)30)18-21-12-6-7-13-23(21)24-14-8-9-15-25(24)32-2/h3-15,22H,16-19H2,1-2H3
InChIKeyQKUSVKVWSKAUTE-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.14
Rot. Bonds5

About 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one

1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 110229967) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
PubChem CID110229967
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)c2ccccc2)CCN(C)C1=O
InChIInChI=1S/C27H28N2O3/c1-28-16-17-29(27(31)20-10-4-3-5-11-20)19-22(26(28)30)18-21-12-6-7-13-23(21)24-14-8-9-15-25(24)32-2/h3-15,22H,16-19H2,1-2H3
InChIKeyQKUSVKVWSKAUTE-UHFFFAOYSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230214
(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608542
4-ethyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110229987
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
(3R)-4-(cyclopentanecarbonyl)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 125004408
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585
(5S)-1-benzoyl-5-benzyl-3-methyl-1,3-diazinan-4-one
CID 11738375
(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
CID 124939565
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230192
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one (CID 110229967) is 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one is COc1ccccc1-c1ccccc1CC1CN(C(=O)c2ccccc2)CCN(C)C1=O.
What is the InChIKey of 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is QKUSVKVWSKAUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-28-16-17-29(27(31)20-10-4-3-5-11-20)19-22(26(28)30)18-21-12-6-7-13-23(21)24-14-8-9-15-25(24)32-2/h3-15,22H,16-19H2,1-2H3.
What are the key properties of 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 428.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 110229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).