N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide

C23H28FN3O — CID 139703046

IUPACN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-20-10-7-19(8-11-20)23(28)25-13-3-4-14-26-15-16-27-21(17-26)12-9-18-5-1-2-6-22(18)27/h1-2,5-8,10-11,21H,3-4,9,12-17H2,(H,25,28)
InChIKeySSYBGDXMZUWPKY-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.47
Rot. Bonds6

About N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide (PubChem CID 139703046) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
PubChem CID139703046
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
SMILESO=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-20-10-7-19(8-11-20)23(28)25-13-3-4-14-26-15-16-27-21(17-26)12-9-18-5-1-2-6-22(18)27/h1-2,5-8,10-11,21H,3-4,9,12-17H2,(H,25,28)
InChIKeySSYBGDXMZUWPKY-UHFFFAOYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide?
The IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide (CID 139703046) is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide is O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1.
What is the InChIKey of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide?
The InChIKey is SSYBGDXMZUWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c24-20-10-7-19(8-11-20)23(28)25-13-3-4-14-26-15-16-27-21(17-26)12-9-18-5-1-2-6-22(18)27/h1-2,5-8,10-11,21H,3-4,9,12-17H2,(H,25,28).
What are the key properties of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide?
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide has a molecular weight of 381.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide is sourced from PubChem (CID 139703046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).