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

C25H28N4O2 — CID 155983803

IUPAC1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C25H28N4O2/c1-2-14-28-15-16-29(25(31)23-26-12-13-27-23)18-21(24(28)30)17-20-10-6-7-11-22(20)19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,26,27)
InChIKeyCTJIWBQYNQHFMU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.63
Rot. Bonds6

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

1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 155983803) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID155983803
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C25H28N4O2/c1-2-14-28-15-16-29(25(31)23-26-12-13-27-23)18-21(24(28)30)17-20-10-6-7-11-22(20)19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,26,27)
InChIKeyCTJIWBQYNQHFMU-UHFFFAOYSA-N
XLogP3.63
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110123413
(6R)-6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 92587217
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
1-(1H-imidazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155987386
1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110076098
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587275
(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124951107
(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92587209

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 155983803) is 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is CTJIWBQYNQHFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-14-28-15-16-29(25(31)23-26-12-13-27-23)18-21(24(28)30)17-20-10-6-7-11-22(20)19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,26,27).
What are the key properties of 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 416.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 155983803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).