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

C28H30N2O3 — CID 110229970

IUPAC6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2ccccc2)CCN(C)C1=O
InChIInChI=1S/C28H30N2O3/c1-29-16-17-30(27(31)18-21-10-4-3-5-11-21)20-23(28(29)32)19-22-12-6-7-13-24(22)25-14-8-9-15-26(25)33-2/h3-15,23H,16-20H2,1-2H3
InChIKeyYVTSIOBQMIBHDM-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.06
Rot. Bonds6

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

6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one (PubChem CID 110229970) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
PubChem CID110229970
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2ccccc2)CCN(C)C1=O
InChIInChI=1S/C28H30N2O3/c1-29-16-17-30(27(31)18-21-10-4-3-5-11-21)20-23(28(29)32)19-22-12-6-7-13-24(22)25-14-8-9-15-26(25)33-2/h3-15,23H,16-20H2,1-2H3
InChIKeyYVTSIOBQMIBHDM-UHFFFAOYSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
CID 92608520
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
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(3R)-4-(cyclopentanecarbonyl)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 125004408
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229417

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one?
The IUPAC name of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one (CID 110229970) is 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one is COc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2ccccc2)CCN(C)C1=O.
What is the InChIKey of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one?
The InChIKey is YVTSIOBQMIBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-29-16-17-30(27(31)18-21-10-4-3-5-11-21)20-23(28(29)32)19-22-12-6-7-13-24(22)25-14-8-9-15-26(25)33-2/h3-15,23H,16-20H2,1-2H3.
What are the key properties of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one?
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one has a molecular weight of 442.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).