1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea

C19H13ClF3N3O3 — CID 156504557

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C19H13ClF3N3O3/c20-11-3-8(1-2-12(11)21)24-19(28)26-16-7-29-6-15-17(16)9-4-13(22)14(23)5-10(9)18(27)25-15/h1-5,16H,6-7H2,(H,25,27)(H2,24,26,28)/t16-/m0/s1
InChIKeyMOXKMIOWFIKXSO-INIZCTEOSA-N
MW423.78 g/mol
LogP3.99
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea (PubChem CID 156504557) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea
PubChem CID156504557
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C19H13ClF3N3O3/c20-11-3-8(1-2-12(11)21)24-19(28)26-16-7-29-6-15-17(16)9-4-13(22)14(23)5-10(9)18(27)25-15/h1-5,16H,6-7H2,(H,25,27)(H2,24,26,28)/t16-/m0/s1
InChIKeyMOXKMIOWFIKXSO-INIZCTEOSA-N
XLogP3.99
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide
CID 166525918
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-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-[(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-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide
CID 166526365
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
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)-3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
CID 156504328
(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
2-amino-2-(3-chlorophenyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylacetamide
CID 166526576
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea (CID 156504557) is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea is O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea?
The InChIKey is MOXKMIOWFIKXSO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c20-11-3-8(1-2-12(11)21)24-19(28)26-16-7-29-6-15-17(16)9-4-13(22)14(23)5-10(9)18(27)25-15/h1-5,16H,6-7H2,(H,25,27)(H2,24,26,28)/t16-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea has a molecular weight of 423.78 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea is sourced from PubChem (CID 156504557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).