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

C22H19ClF3N3O4 — CID 156504658

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(OCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H19ClF3N3O4/c1-29(22(31)27-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(28-18)33-5-4-30/h2-3,6-8,19,30H,4-5,9-10H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyUGMDUOMEUZTMDI-LJQANCHMSA-N
MW481.86 g/mol
LogP4.41
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (PubChem CID 156504658) has the molecular formula C22H19ClF3N3O4 and a molecular weight of 481.86 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
PubChem CID156504658
Molecular FormulaC22H19ClF3N3O4
Molecular Weight481.86 g/mol
Exact Mass481.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2nc(OCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H19ClF3N3O4/c1-29(22(31)27-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(28-18)33-5-4-30/h2-3,6-8,19,30H,4-5,9-10H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyUGMDUOMEUZTMDI-LJQANCHMSA-N
XLogP4.41
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (CID 156504658) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-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(OCCO)c3cc(F)c(F)cc3c21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea?
The InChIKey is UGMDUOMEUZTMDI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4/c1-29(22(31)27-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(28-18)33-5-4-30/h2-3,6-8,19,30H,4-5,9-10H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-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-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea has a molecular weight of 481.86 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 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-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is sourced from PubChem (CID 156504658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).