2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

C29H30F2N6O — CID 167037410

About 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 167037410) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
• PubChem CID: 167037410
• Molecular Formula: C29H30F2N6O
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5[nH]ncc45)c1C#N)CCC(C)(C)C3)CC2(F)F
• InChI: InChI=1S/C29H30F2N6O/c1-5-23(38)36-13-28(14-36)15-37(16-29(28,30)31)26-19(11-32)25(18-8-9-27(3,4)10-22(18)34-26)24-17(2)6-7-21-20(24)12-33-35-21/h5-7,12H,1,8-10,13-16H2,2-4H3,(H,33,35)
• InChIKey: GUGYOGLTYFCRQN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?

The IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 167037410) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?

The canonical SMILES for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is C=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5[nH]ncc45)c1C#N)CCC(C)(C)C3)CC2(F)F.

What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?

The InChIKey is GUGYOGLTYFCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O/c1-5-23(38)36-13-28(14-36)15-37(16-29(28,30)31)26-19(11-32)25(18-8-9-27(3,4)10-22(18)34-26)24-17(2)6-7-21-20(24)12-33-35-21/h5-7,12H,1,8-10,13-16H2,2-4H3,(H,33,35).

What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 516.60 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 167037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).