1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea

C20H18F3N3O2 — CID 150968533

IUPAC1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)[C@H](C)c2c[nH]c(=O)c3c(F)c(F)ccc23)ccc1F
InChIInChI=1S/C20H18F3N3O2/c1-10-8-12(4-6-15(10)21)25-20(28)26(3)11(2)14-9-24-19(27)17-13(14)5-7-16(22)18(17)23/h4-9,11H,1-3H3,(H,24,27)(H,25,28)/t11-/m1/s1
InChIKeyLNPOMBAVDFNBJK-LLVKDONJSA-N
MW389.38 g/mol
LogP4.48
Rot. Bonds3

About 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea

1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea (PubChem CID 150968533) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
PubChem CID150968533
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)[C@H](C)c2c[nH]c(=O)c3c(F)c(F)ccc23)ccc1F
InChIInChI=1S/C20H18F3N3O2/c1-10-8-12(4-6-15(10)21)25-20(28)26(3)11(2)14-9-24-19(27)17-13(14)5-7-16(22)18(17)23/h4-9,11H,1-3H3,(H,24,27)(H,25,28)/t11-/m1/s1
InChIKeyLNPOMBAVDFNBJK-LLVKDONJSA-N
XLogP4.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea with MolForge

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Related Compounds

1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
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-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
CID 154929382
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
3-(4-fluoro-3-methylphenyl)-1-methyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 151009430
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
7,8-difluoro-4-methyl-2H-isoquinolin-1-one
CID 46864114
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-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The IUPAC name of 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea (CID 150968533) is 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The canonical SMILES for 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is Cc1cc(NC(=O)N(C)[C@H](C)c2c[nH]c(=O)c3c(F)c(F)ccc23)ccc1F.
What is the InChIKey of 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The InChIKey is LNPOMBAVDFNBJK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-10-8-12(4-6-15(10)21)25-20(28)26(3)11(2)14-9-24-19(27)17-13(14)5-7-16(22)18(17)23/h4-9,11H,1-3H3,(H,24,27)(H,25,28)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea has a molecular weight of 389.38 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is sourced from PubChem (CID 150968533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).