(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H31N3O2 — CID 92578958

IUPAC(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H31N3O2/c1-4-12-27-13-14-28(24(29)15-19(2)3)18-22(25(27)30)16-20-8-5-6-10-23(20)21-9-7-11-26-17-21/h4-11,17,19,22H,1,12-16,18H2,2-3H3/t22-/m1/s1
InChIKeyKMWNWCWZXIYQND-JOCHJYFZSA-N
MW405.54 g/mol
LogP3.81
Rot. Bonds7

About (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92578958) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92578958
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H31N3O2/c1-4-12-27-13-14-28(24(29)15-19(2)3)18-22(25(27)30)16-20-8-5-6-10-23(20)21-9-7-11-26-17-21/h4-11,17,19,22H,1,12-16,18H2,2-3H3/t22-/m1/s1
InChIKeyKMWNWCWZXIYQND-JOCHJYFZSA-N
XLogP3.81
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92607762
1-(1-methyl-5-oxopyrrolidine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230164
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548508
(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124974078
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92567289
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
CID 92610796
4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110091687
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 110230264
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92578958) is (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KMWNWCWZXIYQND-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-12-27-13-14-28(24(29)15-19(2)3)18-22(25(27)30)16-20-8-5-6-10-23(20)21-9-7-11-26-17-21/h4-11,17,19,22H,1,12-16,18H2,2-3H3/t22-/m1/s1.
What are the key properties of (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 405.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92578958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).