3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid

C19H15ClFN3O3 — CID 71186408

IUPAC3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
SMILESCN(C)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12
InChIInChI=1S/C19H15ClFN3O3/c1-24(2)18(25)12-9-22-17(10-5-3-7-13(20)15(10)12)23-14-8-4-6-11(16(14)21)19(26)27/h3-9H,1-2H3,(H,22,23)(H,26,27)
InChIKeyKDLUVERFARIRTG-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.17
Rot. Bonds4

About 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid

3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid (PubChem CID 71186408) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
PubChem CID71186408
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
SMILESCN(C)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12
InChIInChI=1S/C19H15ClFN3O3/c1-24(2)18(25)12-9-22-17(10-5-3-7-13(20)15(10)12)23-14-8-4-6-11(16(14)21)19(26)27/h3-9H,1-2H3,(H,22,23)(H,26,27)
InChIKeyKDLUVERFARIRTG-UHFFFAOYSA-N
XLogP4.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The IUPAC name of 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid (CID 71186408) is 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid is CN(C)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12.
What is the InChIKey of 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The InChIKey is KDLUVERFARIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c1-24(2)18(25)12-9-22-17(10-5-3-7-13(20)15(10)12)23-14-8-4-6-11(16(14)21)19(26)27/h3-9H,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid has a molecular weight of 387.80 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(dimethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 71186408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).