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

C24H23F2NO2 — CID 137434609

IUPAC4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3c(F)cccc3F)cc2C2(CC2)C1
InChIInChI=1S/C24H23F2NO2/c1-16(11-23(28)29)13-27-14-18-7-5-17(12-20(18)24(15-27)9-10-24)6-8-19-21(25)3-2-4-22(19)26/h2-5,7,12,16H,9-11,13-15H2,1H3,(H,28,29)
InChIKeySGJKMZQPHWATAC-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.32
Rot. Bonds4

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

4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (PubChem CID 137434609) has the molecular formula C24H23F2NO2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
PubChem CID137434609
Molecular FormulaC24H23F2NO2
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1Cc2ccc(C#Cc3c(F)cccc3F)cc2C2(CC2)C1
InChIInChI=1S/C24H23F2NO2/c1-16(11-23(28)29)13-27-14-18-7-5-17(12-20(18)24(15-27)9-10-24)6-8-19-21(25)3-2-4-22(19)26/h2-5,7,12,16H,9-11,13-15H2,1H3,(H,28,29)
InChIKeySGJKMZQPHWATAC-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid (CID 137434609) is 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)CN1Cc2ccc(C#Cc3c(F)cccc3F)cc2C2(CC2)C1.
What is the InChIKey of 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
The InChIKey is SGJKMZQPHWATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO2/c1-16(11-23(28)29)13-27-14-18-7-5-17(12-20(18)24(15-27)9-10-24)6-8-19-21(25)3-2-4-22(19)26/h2-5,7,12,16H,9-11,13-15H2,1H3,(H,28,29).
What are the key properties of 4-[6-[2-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid?
4-[6-[2-(2,6-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-(2,6-difluorophenyl)ethynyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 137434609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).