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

C21H19ClFN3O3 — CID 71186211

IUPAC3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12
InChIInChI=1S/C21H19ClFN3O3/c1-3-26(4-2)20(27)14-11-24-19(12-7-5-9-15(22)17(12)14)25-16-10-6-8-13(18(16)23)21(28)29/h5-11H,3-4H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyQUNOIRSJZRAQBK-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.95
Rot. Bonds6

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

3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid (PubChem CID 71186211) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
PubChem CID71186211
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12
InChIInChI=1S/C21H19ClFN3O3/c1-3-26(4-2)20(27)14-11-24-19(12-7-5-9-15(22)17(12)14)25-16-10-6-8-13(18(16)23)21(28)29/h5-11H,3-4H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyQUNOIRSJZRAQBK-UHFFFAOYSA-N
XLogP4.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.95
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-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The IUPAC name of 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid (CID 71186211) is 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid is CCN(CC)C(=O)c1cnc(Nc2cccc(C(=O)O)c2F)c2cccc(Cl)c12.
What is the InChIKey of 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
The InChIKey is QUNOIRSJZRAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-3-26(4-2)20(27)14-11-24-19(12-7-5-9-15(22)17(12)14)25-16-10-6-8-13(18(16)23)21(28)29/h5-11H,3-4H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid?
3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid has a molecular weight of 415.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(diethylcarbamoyl)isoquinolin-1-yl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 71186211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).