N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C21H19FN4O2 — CID 71679784

IUPACN-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIInChI=1S/C21H19FN4O2/c1-12(27)26-10-16(11-26)25-21(28)19-9-24-20(23)18-8-14(5-6-17(18)19)13-3-2-4-15(22)7-13/h2-9,16H,10-11H2,1H3,(H2,23,24)(H,25,28)
InChIKeyNVXUYVBTZNVCIJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds3

About N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide

N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 71679784) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID71679784
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIInChI=1S/C21H19FN4O2/c1-12(27)26-10-16(11-26)25-21(28)19-9-24-20(23)18-8-14(5-6-17(18)19)13-3-2-4-15(22)7-13/h2-9,16H,10-11H2,1H3,(H2,23,24)(H,25,28)
InChIKeyNVXUYVBTZNVCIJ-UHFFFAOYSA-N
XLogP2.58
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide 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-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 71679784) is N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide is CC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1.
What is the InChIKey of N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is NVXUYVBTZNVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12(27)26-10-16(11-26)25-21(28)19-9-24-20(23)18-8-14(5-6-17(18)19)13-3-2-4-15(22)7-13/h2-9,16H,10-11H2,1H3,(H2,23,24)(H,25,28).
What are the key properties of N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylazetidin-3-yl)-1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 71679784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).