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

C22H18F5N3O3 — CID 156504341

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

1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (PubChem CID 156504341) has the molecular formula C22H18F5N3O3 and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
• PubChem CID: 156504341
• Molecular Formula: C22H18F5N3O3
• Molecular Weight: 467.39 g/mol
• Exact Mass: 467.13
• IUPAC Name: 1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea
• SMILES: COc1nc2c(c3cc(F)c(F)cc13)[C@H](N(C)C(=O)Nc1ccc(F)c(C(F)F)c1)COC2
• InChI: InChI=1S/C22H18F5N3O3/c1-30(22(31)28-10-3-4-14(23)13(5-10)20(26)27)18-9-33-8-17-19(18)11-6-15(24)16(25)7-12(11)21(29-17)32-2/h3-7,18,20H,8-9H2,1-2H3,(H,28,31)/t18-/m1/s1
• InChIKey: KLRHAWGGSZFJNC-GOSISDBHSA-N
• XLogP: 5.33
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-8,9-difluoro-6-methoxy-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-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea (CID 156504341) is 1-[(1S)-8,9-difluoro-6-methoxy-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-methoxy-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-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is COc1nc2c(c3cc(F)c(F)cc13)[C@H](N(C)C(=O)Nc1ccc(F)c(C(F)F)c1)COC2.

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

The InChIKey is KLRHAWGGSZFJNC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18F5N3O3/c1-30(22(31)28-10-3-4-14(23)13(5-10)20(26)27)18-9-33-8-17-19(18)11-6-15(24)16(25)7-12(11)21(29-17)32-2/h3-7,18,20H,8-9H2,1-2H3,(H,28,31)/t18-/m1/s1.

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

1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea has a molecular weight of 467.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea is sourced from PubChem (CID 156504341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).