4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one

C26H26FN3O2 — CID 110229938

IUPAC4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccccn2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C26H26FN3O2/c1-2-29-14-15-30(26(32)24-8-3-4-13-28-24)18-22(25(29)31)17-19-6-5-7-21(16-19)20-9-11-23(27)12-10-20/h3-13,16,22H,2,14-15,17-18H2,1H3
InChIKeyJOHGYEVWLSVXEH-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.05
Rot. Bonds5

About 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one

4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 110229938) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
PubChem CID110229938
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccccn2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C26H26FN3O2/c1-2-29-14-15-30(26(32)24-8-3-4-13-28-24)18-22(25(29)31)17-19-6-5-7-21(16-19)20-9-11-23(27)12-10-20/h3-13,16,22H,2,14-15,17-18H2,1H3
InChIKeyJOHGYEVWLSVXEH-UHFFFAOYSA-N
XLogP4.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92591431
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
CID 110229944
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230401
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230403
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92618985

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one (CID 110229938) is 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ccccn2)CC(Cc2cccc(-c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is JOHGYEVWLSVXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-2-29-14-15-30(26(32)24-8-3-4-13-28-24)18-22(25(29)31)17-19-6-5-7-21(16-19)20-9-11-23(27)12-10-20/h3-13,16,22H,2,14-15,17-18H2,1H3.
What are the key properties of 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 431.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110229938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).