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

C21H19ClFN3O3 — CID 156504311

IUPAC1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)[C@@H]2COCc3[nH]c(=O)c4cc(Cl)ccc4c32)ccc1F
InChIInChI=1S/C21H19ClFN3O3/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)/t18-/m1/s1
InChIKeyGYPBLEKRVXKBRN-GOSISDBHSA-N
MW415.85 g/mol
LogP4.36
Rot. Bonds2

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

1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea (PubChem CID 156504311) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
PubChem CID156504311
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)[C@@H]2COCc3[nH]c(=O)c4cc(Cl)ccc4c32)ccc1F
InChIInChI=1S/C21H19ClFN3O3/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)/t18-/m1/s1
InChIKeyGYPBLEKRVXKBRN-GOSISDBHSA-N
XLogP4.36
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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-chloro-4-fluorophenyl)-1-[(1R)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-ethylurea
CID 156504390
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
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-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504883
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-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-chloro-4-fluorophenyl)-1-[(1S,3R)-8-fluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156797174
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
(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide
CID 166526602

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The IUPAC name of 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) is 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The canonical SMILES for 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is Cc1cc(NC(=O)N(C)[C@@H]2COCc3[nH]c(=O)c4cc(Cl)ccc4c32)ccc1F.
What is the InChIKey of 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
The InChIKey is GYPBLEKRVXKBRN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/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)/t18-/m1/s1.
What are the key properties of 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea?
1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea has a molecular weight of 415.85 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea is sourced from PubChem (CID 156504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).