4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide

C22H22ClFN4O2 — CID 154929753

IUPAC4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
SMILESCCNC(=O)c1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C22H22ClFN4O2/c1-4-25-21(29)20-16-8-6-5-7-15(16)17(12-26-20)13(2)28(3)22(30)27-14-9-10-19(24)18(23)11-14/h5-13H,4H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyRQBAUNNYZIZNIN-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.00
Rot. Bonds5

About 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide

4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide (PubChem CID 154929753) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
PubChem CID154929753
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
SMILESCCNC(=O)c1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12
InChIInChI=1S/C22H22ClFN4O2/c1-4-25-21(29)20-16-8-6-5-7-15(16)17(12-26-20)13(2)28(3)22(30)27-14-9-10-19(24)18(23)11-14/h5-13H,4H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyRQBAUNNYZIZNIN-UHFFFAOYSA-N
XLogP5.00
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.00
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
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
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-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
CID 150690101
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-[(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-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
CID 151083462
1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
CID 150685156

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide?
The IUPAC name of 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide (CID 154929753) is 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide.
What is the SMILES notation for 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide?
The canonical SMILES for 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide is CCNC(=O)c1ncc(C(C)N(C)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12.
What is the InChIKey of 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide?
The InChIKey is RQBAUNNYZIZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-4-25-21(29)20-16-8-6-5-7-15(16)17(12-26-20)13(2)28(3)22(30)27-14-9-10-19(24)18(23)11-14/h5-13H,4H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide?
4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide is sourced from PubChem (CID 154929753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).