4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide

C22H22ClFN4O2 — CID 150647065

IUPAC4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
SMILESC[C@@H](c1cnc(C(=O)N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H22ClFN4O2/c1-13(28(4)22(30)26-14-9-10-19(24)18(23)11-14)17-12-25-20(21(29)27(2)3)16-8-6-5-7-15(16)17/h5-13H,1-4H3,(H,26,30)/t13-/m0/s1
InChIKeyJBCGOJRXWAEQML-ZDUSSCGKSA-N
MW428.90 g/mol
LogP4.95
Rot. Bonds4

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

4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide (PubChem CID 150647065) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
PubChem CID150647065
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
SMILESC[C@@H](c1cnc(C(=O)N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H22ClFN4O2/c1-13(28(4)22(30)26-14-9-10-19(24)18(23)11-14)17-12-25-20(21(29)27(2)3)16-8-6-5-7-15(16)17/h5-13H,1-4H3,(H,26,30)/t13-/m0/s1
InChIKeyJBCGOJRXWAEQML-ZDUSSCGKSA-N
XLogP4.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-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-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
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-[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
1-[(1S)-1-(1-aminoisoquinolin-4-yl)ethyl]-3-(3-chloro-2-fluorophenyl)-1-methylurea
CID 150685156
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
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-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
CID 151083462

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide?
The IUPAC name of 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide (CID 150647065) is 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide is C[C@@H](c1cnc(C(=O)N(C)C)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide?
The InChIKey is JBCGOJRXWAEQML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-13(28(4)22(30)26-14-9-10-19(24)18(23)11-14)17-12-25-20(21(29)27(2)3)16-8-6-5-7-15(16)17/h5-13H,1-4H3,(H,26,30)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide?
4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide is sourced from PubChem (CID 150647065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).