3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C31H33FN4O — CID 123462220

IUPAC3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(C2=CC(c3ccccc3)=NC(CCC(=O)N3CCN(c4ccccn4)CC3)CC2)ccc1F
InChIInChI=1S/C31H33FN4O/c1-23-21-25(11-14-28(23)32)26-10-12-27(34-29(22-26)24-7-3-2-4-8-24)13-15-31(37)36-19-17-35(18-20-36)30-9-5-6-16-33-30/h2-9,11,14,16,21-22,27H,10,12-13,15,17-20H2,1H3
InChIKeyKAEBAFVFZQOIPA-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.69
Rot. Bonds6

About 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 123462220) has the molecular formula C31H33FN4O and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID123462220
Molecular FormulaC31H33FN4O
Molecular Weight496.63 g/mol
Exact Mass496.26
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(C2=CC(c3ccccc3)=NC(CCC(=O)N3CCN(c4ccccn4)CC3)CC2)ccc1F
InChIInChI=1S/C31H33FN4O/c1-23-21-25(11-14-28(23)32)26-10-12-27(34-29(22-26)24-7-3-2-4-8-24)13-15-31(37)36-19-17-35(18-20-36)30-9-5-6-16-33-30/h2-9,11,14,16,21-22,27H,10,12-13,15,17-20H2,1H3
InChIKeyKAEBAFVFZQOIPA-UHFFFAOYSA-N
XLogP5.69
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-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

3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817474
5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 164610328
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45222850
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 45217012
2-[(2S)-2-phenylpyrrolidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 41359979
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845287
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 123462220) is 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Cc1cc(C2=CC(c3ccccc3)=NC(CCC(=O)N3CCN(c4ccccn4)CC3)CC2)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is KAEBAFVFZQOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O/c1-23-21-25(11-14-28(23)32)26-10-12-27(34-29(22-26)24-7-3-2-4-8-24)13-15-31(37)36-19-17-35(18-20-36)30-9-5-6-16-33-30/h2-9,11,14,16,21-22,27H,10,12-13,15,17-20H2,1H3.
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 496.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-7-phenyl-3,4-dihydro-2H-azepin-2-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 123462220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).