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

C23H20F5N3O4 — CID 156504280

IUPAC1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C(F)F)c1)[C@@H]1COCc2nc(OCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H20F5N3O4/c1-31(23(33)29-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(30-18)35-5-4-32/h2-3,6-8,19,21,32H,4-5,9-10H2,1H3,(H,29,33)/t19-/m1/s1
InChIKeyNZFJPIKHAUEKJP-LJQANCHMSA-N
MW497.42 g/mol
LogP4.70
Rot. Bonds6

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

1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (PubChem CID 156504280) has the molecular formula C23H20F5N3O4 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
PubChem CID156504280
Molecular FormulaC23H20F5N3O4
Molecular Weight497.42 g/mol
Exact Mass497.14
IUPAC Name1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C(F)F)c1)[C@@H]1COCc2nc(OCCO)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H20F5N3O4/c1-31(23(33)29-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(30-18)35-5-4-32/h2-3,6-8,19,21,32H,4-5,9-10H2,1H3,(H,29,33)/t19-/m1/s1
InChIKeyNZFJPIKHAUEKJP-LJQANCHMSA-N
XLogP4.70
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The IUPAC name of 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (CID 156504280) is 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea.
What is the SMILES notation for 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The canonical SMILES for 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is CN(C(=O)Nc1ccc(F)c(C(F)F)c1)[C@@H]1COCc2nc(OCCO)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The InChIKey is NZFJPIKHAUEKJP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20F5N3O4/c1-31(23(33)29-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(30-18)35-5-4-32/h2-3,6-8,19,21,32H,4-5,9-10H2,1H3,(H,29,33)/t19-/m1/s1.
What are the key properties of 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea has a molecular weight of 497.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 156504280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).