8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one

C30H35F2N5O — CID 170973217

About 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one

8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one (PubChem CID 170973217) has the molecular formula C30H35F2N5O and a molecular weight of 519.64 g/mol. Its IUPAC name is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one
• PubChem CID: 170973217
• Molecular Formula: C30H35F2N5O
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.28
• IUPAC Name: 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one
• SMILES: CN1CCC(c2cc3c(c(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c2)CN(C)C(=O)C3)CC1
• InChI: InChI=1S/C30H35F2N5O/c1-34-9-6-19(7-10-34)21-11-22-14-29(38)35(2)18-26(22)28(13-21)37-8-4-5-20-12-24(23-16-33-36(3)17-23)25(30(31)32)15-27(20)37/h11-13,15-17,19,30H,4-10,14,18H2,1-3H3
• InChIKey: JIVCTRZIFXKULG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one (CID 170973217) is 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one is CN1CCC(c2cc3c(c(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c2)CN(C)C(=O)C3)CC1.

What is the InChIKey of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one?

The InChIKey is JIVCTRZIFXKULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O/c1-34-9-6-19(7-10-34)21-11-22-14-29(38)35(2)18-26(22)28(13-21)37-8-4-5-20-12-24(23-16-33-36(3)17-23)25(30(31)32)15-27(20)37/h11-13,15-17,19,30H,4-10,14,18H2,1-3H3.

What are the key properties of 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one?

8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 519.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 170973217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).