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

C22H18ClF3N6O2 — CID 150971499

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[6,7-difluoro-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea
SMILESC[C@H](c1cnc(OCc2ncn[nH]2)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-11(32(2)22(33)30-12-3-4-17(24)16(23)5-12)15-8-27-21(34-9-20-28-10-29-31-20)14-7-19(26)18(25)6-13(14)15/h3-8,10-11H,9H2,1-2H3,(H,30,33)(H,28,29,31)/t11-/m1/s1
InChIKeyLOFDHLKHIOYMFP-LLVKDONJSA-N
MW490.87 g/mol
LogP5.23
Rot. Bonds6

About 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

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 (PubChem CID 150971499) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[6,7-difluoro-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea
PubChem CID150971499
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[6,7-difluoro-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea
SMILESC[C@H](c1cnc(OCc2ncn[nH]2)c2cc(F)c(F)cc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-11(32(2)22(33)30-12-3-4-17(24)16(23)5-12)15-8-27-21(34-9-20-28-10-29-31-20)14-7-19(26)18(25)6-13(14)15/h3-8,10-11H,9H2,1-2H3,(H,30,33)(H,28,29,31)/t11-/m1/s1
InChIKeyLOFDHLKHIOYMFP-LLVKDONJSA-N
XLogP5.23
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-[1-(ethylamino)isoquinolin-4-yl]ethyl]-1-methylurea
CID 150013411
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-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea
CID 154929593
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-[1-(2-ethyl-8-fluoro-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 154929502
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
3-[1-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]isoquinoline-1-carboxylic acid
CID 150690101
3-(3-cyano-4-fluorophenyl)-1-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-1-methylurea
CID 169279038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1cnc(OCc2ncn[nH]2)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-1-(1H-1,2,4-triazol-5-ylmethoxy)isoquinolin-4-yl]ethyl]-1-methylurea?
The InChIKey is LOFDHLKHIOYMFP-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-11(32(2)22(33)30-12-3-4-17(24)16(23)5-12)15-8-27-21(34-9-20-28-10-29-31-20)14-7-19(26)18(25)6-13(14)15/h3-8,10-11H,9H2,1-2H3,(H,30,33)(H,28,29,31)/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.87 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150971499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).