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

C22H20ClF3N4O3 — CID 156504680

IUPAC1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(OCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H20ClF3N4O3/c1-30(22(31)28-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)33-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,31)/t19-/m1/s1
InChIKeyDHPYSRINHBTFAV-LJQANCHMSA-N
MW480.87 g/mol
LogP4.38
Rot. Bonds5

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

1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea (PubChem CID 156504680) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
PubChem CID156504680
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(OCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H20ClF3N4O3/c1-30(22(31)28-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)33-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,31)/t19-/m1/s1
InChIKeyDHPYSRINHBTFAV-LJQANCHMSA-N
XLogP4.38
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3-Chloro-4-fluorophenyl)-3-[(1-methoxyisoquinolin-4-yl)methyl]urea
CID 151891750
3-(3-Chloro-4-fluorophenyl)-1-[(1-methoxyisoquinolin-4-yl)methyl]-1-methylurea
CID 152709438
US12370182, Example 79
CID 146469029
US12370182, Example 81
CID 146469045
1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea
CID 156504254
3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504269
1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504280
1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504341
3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504360
1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea
CID 156504405
3-(3-Chloro-4-fluoro-phenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methyl-urea
CID 156504467
3-(3-chloro-4-fluoro-phenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea
CID 156504658

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea (CID 156504680) is 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(OCCN)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
The InChIKey is DHPYSRINHBTFAV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-30(22(31)28-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)33-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,31)/t19-/m1/s1.
What are the key properties of 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea?
1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea has a molecular weight of 480.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 156504680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).