3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea

C23H22F3N3O3 — CID 156504883

IUPAC3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)Nc1ccc(F)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H22F3N3O3/c1-12(2)9-29(23(31)27-14-4-6-17(25)18(26)8-14)20-11-32-10-19-21(20)15-5-3-13(24)7-16(15)22(30)28-19/h3-8,12,20H,9-11H2,1-2H3,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyMGHPVSLDRSRYFC-FQEVSTJZSA-N
MW445.44 g/mol
LogP4.71
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea

3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea (PubChem CID 156504883) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
PubChem CID156504883
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
SMILESCC(C)CN(C(=O)Nc1ccc(F)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H22F3N3O3/c1-12(2)9-29(23(31)27-14-4-6-17(25)18(26)8-14)20-11-32-10-19-21(20)15-5-3-13(24)7-16(15)22(30)28-19/h3-8,12,20H,9-11H2,1-2H3,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyMGHPVSLDRSRYFC-FQEVSTJZSA-N
XLogP4.71
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)-3-(3,4,5-trifluorophenyl)urea
CID 156504452
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504749
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504581
3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504226
3-(3-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504518
1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504311
3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504503
1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
CID 156504685
3-(3,4-difluorophenyl)-1-methyl-1-(8-oxo-4,12-dioxa-9-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-14-yl)urea
CID 156504747
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-sulfamoylethyl)urea
CID 156504423
3-(3-chloro-4-methoxyphenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156504337

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea (CID 156504883) is 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea is CC(C)CN(C(=O)Nc1ccc(F)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea?
The InChIKey is MGHPVSLDRSRYFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-12(2)9-29(23(31)27-14-4-6-17(25)18(26)8-14)20-11-32-10-19-21(20)15-5-3-13(24)7-16(15)22(30)28-19/h3-8,12,20H,9-11H2,1-2H3,(H,27,31)(H,28,30)/t20-/m0/s1.
What are the key properties of 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea?
3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea has a molecular weight of 445.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 156504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).