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

C22H19F5N4O2 — CID 156504322

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

1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (PubChem CID 156504322) has the molecular formula C22H19F5N4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
• PubChem CID: 156504322
• Molecular Formula: C22H19F5N4O2
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.14
• IUPAC Name: 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
• SMILES: CNc1nc2c(c3cc(F)c(F)cc13)C(N(C)C(=O)Nc1ccc(F)c(C(F)F)c1)COC2
• InChI: InChI=1S/C22H19F5N4O2/c1-28-21-12-7-16(25)15(24)6-11(12)19-17(30-21)8-33-9-18(19)31(2)22(32)29-10-3-4-14(23)13(5-10)20(26)27/h3-7,18,20H,8-9H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: HVSCTHBPWHCJCD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?

The IUPAC name of 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (CID 156504322) is 1-[8,9-difluoro-6-(methylamino)-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-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?

The canonical SMILES for 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is CNc1nc2c(c3cc(F)c(F)cc13)C(N(C)C(=O)Nc1ccc(F)c(C(F)F)c1)COC2.

What is the InChIKey of 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?

The InChIKey is HVSCTHBPWHCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O2/c1-28-21-12-7-16(25)15(24)6-11(12)19-17(30-21)8-33-9-18(19)31(2)22(32)29-10-3-4-14(23)13(5-10)20(26)27/h3-7,18,20H,8-9H2,1-2H3,(H,28,30)(H,29,32).

What are the key properties of 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea?

1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea has a molecular weight of 466.41 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 156504322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).