1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C26H31N3O3 — CID 110229855

IUPAC1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C26H31N3O3/c1-2-14-28-15-16-29(26(32)23-12-13-24(30)27-23)18-22(25(28)31)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22-23H,2,12-18H2,1H3,(H,27,30)
InChIKeyHZLVBFKKBZIRBW-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.87
Rot. Bonds6

About 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 110229855) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID110229855
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C26H31N3O3/c1-2-14-28-15-16-29(26(32)23-12-13-24(30)27-23)18-22(25(28)31)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22-23H,2,12-18H2,1H3,(H,27,30)
InChIKeyHZLVBFKKBZIRBW-UHFFFAOYSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
CID 110229944
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586971
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 110229855) is 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)C2CCC(=O)N2)CC(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is HZLVBFKKBZIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-14-28-15-16-29(26(32)23-12-13-24(30)27-23)18-22(25(28)31)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22-23H,2,12-18H2,1H3,(H,27,30).
What are the key properties of 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 433.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).