3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

C22H20ClF3N4O3 — CID 156504265

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(NCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H20ClF3N4O3/c1-30(22(32)28-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)27-4-5-31/h2-3,6-8,19,31H,4-5,9-10H2,1H3,(H,27,29)(H,28,32)/t19-/m1/s1
InChIKeyDPSSEZRIIPCNNQ-LJQANCHMSA-N
MW480.87 g/mol
LogP4.44
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (PubChem CID 156504265) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
PubChem CID156504265
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(NCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H20ClF3N4O3/c1-30(22(32)28-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)27-4-5-31/h2-3,6-8,19,31H,4-5,9-10H2,1H3,(H,27,29)(H,28,32)/t19-/m1/s1
InChIKeyDPSSEZRIIPCNNQ-LJQANCHMSA-N
XLogP4.44
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea with MolForge

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Related Compounds

1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
CID 156504254
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-(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
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
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
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-[(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-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
CID 156504628
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-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504503

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (CID 156504265) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(NCCO)c3cc(F)c(F)cc3c21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The InChIKey is DPSSEZRIIPCNNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-30(22(32)28-11-2-3-15(24)14(23)6-11)19-10-33-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)27-4-5-31/h2-3,6-8,19,31H,4-5,9-10H2,1H3,(H,27,29)(H,28,32)/t19-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea has a molecular weight of 480.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is sourced from PubChem (CID 156504265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).