3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea

C20H17ClF3N3O2 — CID 150814722

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
SMILESC[C@H](c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClF3N3O2/c1-10(27(3)20(29)25-11-4-5-16(22)15(21)6-11)14-9-26(2)19(28)13-8-18(24)17(23)7-12(13)14/h4-10H,1-3H3,(H,25,29)/t10-/m1/s1
InChIKeyKIPZEDNHFHHSIO-SNVBAGLBSA-N
MW423.82 g/mol
LogP4.83
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea

3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea (PubChem CID 150814722) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
PubChem CID150814722
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
SMILESC[C@H](c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClF3N3O2/c1-10(27(3)20(29)25-11-4-5-16(22)15(21)6-11)14-9-26(2)19(28)13-8-18(24)17(23)7-12(13)14/h4-10H,1-3H3,(H,25,29)/t10-/m1/s1
InChIKeyKIPZEDNHFHHSIO-SNVBAGLBSA-N
XLogP4.83
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
CID 169058838
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
4-[(1S)-1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N,N-dimethylisoquinoline-1-carboxamide
CID 150647065
1-[1-(6,7-difluoro-3-methyl-4-oxophthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-methylurea
CID 169279009
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422502
4-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-N-ethylisoquinoline-1-carboxamide
CID 154929753
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea (CID 150814722) is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea is C[C@H](c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
The InChIKey is KIPZEDNHFHHSIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-10(27(3)20(29)25-11-4-5-16(22)15(21)6-11)14-9-26(2)19(28)13-8-18(24)17(23)7-12(13)14/h4-10H,1-3H3,(H,25,29)/t10-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea has a molecular weight of 423.82 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 150814722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).