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

C27H26FN3O2 — CID 110230362

IUPAC1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2cccc(F)c2)CC(Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C27H26FN3O2/c1-2-12-30-13-14-31(26(32)22-8-4-10-25(28)17-22)19-24(27(30)33)16-20-6-3-7-21(15-20)23-9-5-11-29-18-23/h2-11,15,17-18,24H,1,12-14,16,19H2
InChIKeyHRKAQMOBSVTDRU-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.22
Rot. Bonds6

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

1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230362) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230362
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2cccc(F)c2)CC(Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C27H26FN3O2/c1-2-12-30-13-14-31(26(32)22-8-4-10-25(28)17-22)19-24(27(30)33)16-20-6-3-7-21(15-20)23-9-5-11-29-18-23/h2-11,15,17-18,24H,1,12-14,16,19H2
InChIKeyHRKAQMOBSVTDRU-UHFFFAOYSA-N
XLogP4.22
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-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)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548435
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95850786
(6S)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548400
6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548408
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230362) is 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2cccc(F)c2)CC(Cc2cccc(-c3cccnc3)c2)C1=O.
What is the InChIKey of 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is HRKAQMOBSVTDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-2-12-30-13-14-31(26(32)22-8-4-10-25(28)17-22)19-24(27(30)33)16-20-6-3-7-21(15-20)23-9-5-11-29-18-23/h2-11,15,17-18,24H,1,12-14,16,19H2.
What are the key properties of 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 443.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).