3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea

C21H19F2N3O3 — CID 156504226

IUPAC3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C2COCc3[nH]c(=O)c4cc(F)ccc4c32)ccc1F
InChIInChI=1S/C21H19F2N3O3/c1-11-7-13(4-6-16(11)23)24-21(28)26(2)18-10-29-9-17-19(18)14-5-3-12(22)8-15(14)20(27)25-17/h3-8,18H,9-10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGRPILJRHSJYCLC-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.85
Rot. Bonds2

About 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea

3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea (PubChem CID 156504226) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
PubChem CID156504226
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)C2COCc3[nH]c(=O)c4cc(F)ccc4c32)ccc1F
InChIInChI=1S/C21H19F2N3O3/c1-11-7-13(4-6-16(11)23)24-21(28)26(2)18-10-29-9-17-19(18)14-5-3-12(22)8-15(14)20(27)25-17/h3-8,18H,9-10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGRPILJRHSJYCLC-UHFFFAOYSA-N
XLogP3.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea with MolForge

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Related Compounds

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
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
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
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
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-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
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-(3,4-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
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-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N,4-dimethyl-1H-indole-2-carboxamide
CID 166526652
N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526325

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The IUPAC name of 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) is 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea is Cc1cc(NC(=O)N(C)C2COCc3[nH]c(=O)c4cc(F)ccc4c32)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The InChIKey is GRPILJRHSJYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-11-7-13(4-6-16(11)23)24-21(28)26(2)18-10-29-9-17-19(18)14-5-3-12(22)8-15(14)20(27)25-17/h3-8,18H,9-10H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea has a molecular weight of 399.40 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea is sourced from PubChem (CID 156504226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).