2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H15F2NO3 — CID 110457456

IUPAC2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(F)cc1F
InChIInChI=1S/C19H15F2NO3/c20-10-5-8-14(15(21)9-10)17-16(19(24)25)12-3-1-2-4-13(12)18(23)22(17)11-6-7-11/h1-5,8-9,11,16-17H,6-7H2,(H,24,25)
InChIKeyNRTHIGAAIXYNGD-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.49
Rot. Bonds3

About 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457456) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457456
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Name2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(F)cc1F
InChIInChI=1S/C19H15F2NO3/c20-10-5-8-14(15(21)9-10)17-16(19(24)25)12-3-1-2-4-13(12)18(23)22(17)11-6-7-11/h1-5,8-9,11,16-17H,6-7H2,(H,24,25)
InChIKeyNRTHIGAAIXYNGD-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic 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 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457456) is 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(F)cc1F.
What is the InChIKey of 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is NRTHIGAAIXYNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3/c20-10-5-8-14(15(21)9-10)17-16(19(24)25)12-3-1-2-4-13(12)18(23)22(17)11-6-7-11/h1-5,8-9,11,16-17H,6-7H2,(H,24,25).
What are the key properties of 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).