1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one

C20H29FN4O2 — CID 167801819

IUPAC1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29FN4O2/c1-15(23-8-4-2-3-5-9-23)19(26)24-10-12-25(13-11-24)20(27)16-6-7-17(21)18(22)14-16/h6-7,14-15H,2-5,8-13,22H2,1H3
InChIKeyNRHRYLBPZWAZGF-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.96
Rot. Bonds3

About 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one

1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one (PubChem CID 167801819) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
PubChem CID167801819
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29FN4O2/c1-15(23-8-4-2-3-5-9-23)19(26)24-10-12-25(13-11-24)20(27)16-6-7-17(21)18(22)14-16/h6-7,14-15H,2-5,8-13,22H2,1H3
InChIKeyNRHRYLBPZWAZGF-UHFFFAOYSA-N
XLogP1.96
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-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-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
(4-fluoro-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882454
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
N-[1-(3-amino-4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 115738808
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
2-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one?
The IUPAC name of 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one (CID 167801819) is 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one is CC(C(=O)N1CCN(C(=O)c2ccc(F)c(N)c2)CC1)N1CCCCCC1.
What is the InChIKey of 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one?
The InChIKey is NRHRYLBPZWAZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-15(23-8-4-2-3-5-9-23)19(26)24-10-12-25(13-11-24)20(27)16-6-7-17(21)18(22)14-16/h6-7,14-15H,2-5,8-13,22H2,1H3.
What are the key properties of 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one?
1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one has a molecular weight of 376.48 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 167801819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).