3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid

C20H17ClFN3O3 — CID 150690101

IUPAC3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
SMILESCC(c1cc2ccccc2c(C(=O)O)n1)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c1-11(25(2)20(28)23-13-7-8-16(22)15(21)10-13)17-9-12-5-3-4-6-14(12)18(24-17)19(26)27/h3-11H,1-2H3,(H,23,28)(H,26,27)
InChIKeyJJRWFUJNDVUECK-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.95
Rot. Bonds4

About 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid

3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid (PubChem CID 150690101) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
PubChem CID150690101
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
SMILESCC(c1cc2ccccc2c(C(=O)O)n1)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c1-11(25(2)20(28)23-13-7-8-16(22)15(21)10-13)17-9-12-5-3-4-6-14(12)18(24-17)19(26)27/h3-11H,1-2H3,(H,23,28)(H,26,27)
InChIKeyJJRWFUJNDVUECK-UHFFFAOYSA-N
XLogP4.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
CID 150647065
4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
CID 154929753
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1R)-1-[1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]urea
CID 150566754
3-(3-chloro-4-fluorophenyl)-1-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 154929502
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[6,7-difluoro-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150971499
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid?
The IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid (CID 150690101) is 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid?
The canonical SMILES for 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid is CC(c1cc2ccccc2c(C(=O)O)n1)N(C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid?
The InChIKey is JJRWFUJNDVUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11(25(2)20(28)23-13-7-8-16(22)15(21)10-13)17-9-12-5-3-4-6-14(12)18(24-17)19(26)27/h3-11H,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid?
3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid has a molecular weight of 401.83 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 150690101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).