1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C27H29N3O3 — CID 110076098

IUPAC1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccc[nH]c2=O)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-2-15-29-16-17-30(27(33)24-13-8-14-28-25(24)31)19-22(26(29)32)18-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-14,22H,2,15-19H2,1H3,(H,28,31)
InChIKeyLMDUECGPSAYWJI-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.60
Rot. Bonds6

About 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 110076098) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID110076098
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccc[nH]c2=O)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-2-15-29-16-17-30(27(33)24-13-8-14-28-25(24)31)19-22(26(29)32)18-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-14,22H,2,15-19H2,1H3,(H,28,31)
InChIKeyLMDUECGPSAYWJI-UHFFFAOYSA-N
XLogP3.60
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803
1-(1H-imidazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155987386
(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-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110123413
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
(6R)-1-[2-(4-methyltriazol-1-yl)acetyl]-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92587209
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
(6S)-1-(5-hydroxypyridine-3-carbonyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124951107
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110076090

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 110076098) is 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccc[nH]c2=O)CC(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is LMDUECGPSAYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-15-29-16-17-30(27(33)24-13-8-14-28-25(24)31)19-22(26(29)32)18-21-11-6-7-12-23(21)20-9-4-3-5-10-20/h3-14,22H,2,15-19H2,1H3,(H,28,31).
What are the key properties of 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 443.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1H-pyridine-3-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110076098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).