4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid

C24H23F2NO2 — CID 137434704

IUPAC4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3cccc(F)c3F)cc2C2(CC2)C1
InChIInChI=1S/C24H23F2NO2/c1-16(11-22(28)29)13-27-14-19-8-6-17(12-20(19)24(15-27)9-10-24)5-7-18-3-2-4-21(25)23(18)26/h2-4,6,8,12,16H,9-11,13-15H2,1H3,(H,28,29)
InChIKeyGPXAAOXKERGCET-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.32
Rot. Bonds4

About 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid

4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (PubChem CID 137434704) has the molecular formula C24H23F2NO2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
PubChem CID137434704
Molecular FormulaC24H23F2NO2
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3cccc(F)c3F)cc2C2(CC2)C1
InChIInChI=1S/C24H23F2NO2/c1-16(11-22(28)29)13-27-14-19-8-6-17(12-20(19)24(15-27)9-10-24)5-7-18-3-2-4-21(25)23(18)26/h2-4,6,8,12,16H,9-11,13-15H2,1H3,(H,28,29)
InChIKeyGPXAAOXKERGCET-UHFFFAOYSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid 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 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (CID 137434704) is 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)CN1Cc2ccc(C#Cc3cccc(F)c3F)cc2C2(CC2)C1.
What is the InChIKey of 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The InChIKey is GPXAAOXKERGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO2/c1-16(11-22(28)29)13-27-14-19-8-6-17(12-20(19)24(15-27)9-10-24)5-7-18-3-2-4-21(25)23(18)26/h2-4,6,8,12,16H,9-11,13-15H2,1H3,(H,28,29).
What are the key properties of 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid has a molecular weight of 395.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,3-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 137434704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).