3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C20H24FN3O2 — CID 110809653

IUPAC3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCn1ccc(C(=O)N2CCCN(C(=O)CCc3ccccc3F)CC2)c1
InChIInChI=1S/C20H24FN3O2/c1-22-12-9-17(15-22)20(26)24-11-4-10-23(13-14-24)19(25)8-7-16-5-2-3-6-18(16)21/h2-3,5-6,9,12,15H,4,7-8,10-11,13-14H2,1H3
InChIKeyDQIKCQXOBGVGRY-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.47
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110809653) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110809653
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCn1ccc(C(=O)N2CCCN(C(=O)CCc3ccccc3F)CC2)c1
InChIInChI=1S/C20H24FN3O2/c1-22-12-9-17(15-22)20(26)24-11-4-10-23(13-14-24)19(25)8-7-16-5-2-3-6-18(16)21/h2-3,5-6,9,12,15H,4,7-8,10-11,13-14H2,1H3
InChIKeyDQIKCQXOBGVGRY-UHFFFAOYSA-N
XLogP2.47
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-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-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797569
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800670
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid
CID 120549443
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110809653) is 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is Cn1ccc(C(=O)N2CCCN(C(=O)CCc3ccccc3F)CC2)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DQIKCQXOBGVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-22-12-9-17(15-22)20(26)24-11-4-10-23(13-14-24)19(25)8-7-16-5-2-3-6-18(16)21/h2-3,5-6,9,12,15H,4,7-8,10-11,13-14H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 357.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110809653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).