(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H31N3O2 — CID 92587174

IUPAC(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C25H31N3O2/c1-2-13-27-14-15-28(24(29)21-6-4-7-21)18-23(25(27)30)17-19-5-3-8-22(16-19)20-9-11-26-12-10-20/h3,5,8-12,16,21,23H,2,4,6-7,13-15,17-18H2,1H3/t23-/m0/s1
InChIKeyCIEPGZVMKYUFDI-QHCPKHFHSA-N
MW405.54 g/mol
LogP3.79
Rot. Bonds6

About (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587174) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587174
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C25H31N3O2/c1-2-13-27-14-15-28(24(29)21-6-4-7-21)18-23(25(27)30)17-19-5-3-8-22(16-19)20-9-11-26-12-10-20/h3,5,8-12,16,21,23H,2,4,6-7,13-15,17-18H2,1H3/t23-/m0/s1
InChIKeyCIEPGZVMKYUFDI-QHCPKHFHSA-N
XLogP3.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779400
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250406
(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811815
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587174) is (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)C2CCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O.
What is the InChIKey of (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is CIEPGZVMKYUFDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-13-27-14-15-28(24(29)21-6-4-7-21)18-23(25(27)30)17-19-5-3-8-22(16-19)20-9-11-26-12-10-20/h3,5,8-12,16,21,23H,2,4,6-7,13-15,17-18H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 405.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).