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

C21H17ClF3N3O3 — CID 156504737

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

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (PubChem CID 156504737) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
• PubChem CID: 156504737
• Molecular Formula: C21H17ClF3N3O3
• Molecular Weight: 451.83 g/mol
• Exact Mass: 451.09
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
• SMILES: COc1nc2c(c3cc(F)c(F)cc13)[C@H](N(C)C(=O)Nc1ccc(F)c(Cl)c1)COC2
• InChI: InChI=1S/C21H17ClF3N3O3/c1-28(21(29)26-10-3-4-14(23)13(22)5-10)18-9-31-8-17-19(18)11-6-15(24)16(25)7-12(11)20(27-17)30-2/h3-7,18H,8-9H2,1-2H3,(H,26,29)/t18-/m1/s1
• InChIKey: UXCKRBIRFTYFEO-GOSISDBHSA-N
• XLogP: 5.05
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-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-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea (CID 156504737) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-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-methoxy-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-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is COc1nc2c(c3cc(F)c(F)cc13)[C@H](N(C)C(=O)Nc1ccc(F)c(Cl)c1)COC2.

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

The InChIKey is UXCKRBIRFTYFEO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-28(21(29)26-10-3-4-14(23)13(22)5-10)18-9-31-8-17-19(18)11-6-15(24)16(25)7-12(11)20(27-17)30-2/h3-7,18H,8-9H2,1-2H3,(H,26,29)/t18-/m1/s1.

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

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea has a molecular weight of 451.83 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-methoxy-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea is sourced from PubChem (CID 156504737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).