5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one

C30H29F2N5O2 — CID 171417327

About 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one

5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one (PubChem CID 171417327) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one
• PubChem CID: 171417327
• Molecular Formula: C30H29F2N5O2
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one
• SMILES: CC(=O)N1Cc2cc(-c3ccc(=O)n(C)c3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C30H29F2N5O2/c1-18(38)36-16-22-9-21(20-6-7-29(39)34(2)14-20)11-28(26(22)17-36)37-8-4-5-19-10-24(23-13-33-35(3)15-23)25(30(31)32)12-27(19)37/h6-7,9-15,30H,4-5,8,16-17H2,1-3H3
• InChIKey: OMBLFDUVIKUUHF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 63.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one (CID 171417327) is 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one is CC(=O)N1Cc2cc(-c3ccc(=O)n(C)c3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one?

The InChIKey is OMBLFDUVIKUUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-18(38)36-16-22-9-21(20-6-7-29(39)34(2)14-20)11-28(26(22)17-36)37-8-4-5-19-10-24(23-13-33-35(3)15-23)25(30(31)32)12-27(19)37/h6-7,9-15,30H,4-5,8,16-17H2,1-3H3.

What are the key properties of 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one?

5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one has a molecular weight of 529.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 171417327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).