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

C20H15Cl2F2N3O3 — CID 156504503

IUPAC3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C20H15Cl2F2N3O3/c1-27(20(29)25-10-5-13(21)18(24)14(22)6-10)16-8-30-7-15-17(16)11-3-2-9(23)4-12(11)19(28)26-15/h2-6,16H,7-8H2,1H3,(H,25,29)(H,26,28)
InChIKeyRYBWBFUHLFPRNM-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.85
Rot. Bonds2

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

3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea (PubChem CID 156504503) has the molecular formula C20H15Cl2F2N3O3 and a molecular weight of 454.26 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
PubChem CID156504503
Molecular FormulaC20H15Cl2F2N3O3
Molecular Weight454.26 g/mol
Exact Mass453.05
IUPAC Name3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C20H15Cl2F2N3O3/c1-27(20(29)25-10-5-13(21)18(24)14(22)6-10)16-8-30-7-15-17(16)11-3-2-9(23)4-12(11)19(28)26-15/h2-6,16H,7-8H2,1H3,(H,25,29)(H,26,28)
InChIKeyRYBWBFUHLFPRNM-UHFFFAOYSA-N
XLogP4.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-[(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-[(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
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
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
4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526574
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-(3,4-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-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
N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindolizine-6-carboxamide
CID 166526866
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The IUPAC name of 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) is 3-(3,5-dichloro-4-fluorophenyl)-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-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea is CN(C(=O)Nc1cc(Cl)c(F)c(Cl)c1)C1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
The InChIKey is RYBWBFUHLFPRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N3O3/c1-27(20(29)25-10-5-13(21)18(24)14(22)6-10)16-8-30-7-15-17(16)11-3-2-9(23)4-12(11)19(28)26-15/h2-6,16H,7-8H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea?
3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea has a molecular weight of 454.26 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea is sourced from PubChem (CID 156504503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).