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

C23H21F5N4O3 — CID 156504405

IUPAC1-[6-(2-aminoethoxy)-8,9-difluoro-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)C1COCc2nc(OCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H21F5N4O3/c1-32(23(33)30-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(31-18)35-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,33)
InChIKeyXJKCAKQHCWXYDO-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.66
Rot. Bonds6

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

1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (PubChem CID 156504405) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
PubChem CID156504405
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Name1-[6-(2-aminoethoxy)-8,9-difluoro-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)C1COCc2nc(OCCN)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H21F5N4O3/c1-32(23(33)30-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(31-18)35-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,33)
InChIKeyXJKCAKQHCWXYDO-UHFFFAOYSA-N
XLogP4.66
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The IUPAC name of 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (CID 156504405) is 1-[6-(2-aminoethoxy)-8,9-difluoro-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-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The canonical SMILES for 1-[6-(2-aminoethoxy)-8,9-difluoro-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)C1COCc2nc(OCCN)c3cc(F)c(F)cc3c21.
What is the InChIKey of 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
The InChIKey is XJKCAKQHCWXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-32(23(33)30-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(31-18)35-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,33).
What are the key properties of 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?
1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea has a molecular weight of 496.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 156504405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).