2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H22F2N6OS — CID 176630665

About 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 176630665) has the molecular formula C28H22F2N6OS and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 176630665
• Molecular Formula: C28H22F2N6OS
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.15
• IUPAC Name: 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CNC5)C4)cc13)C(=O)CC2
• InChI: InChI=1S/C28H22F2N6OS/c1-35(27-34-23(22(10-31)38-27)15-2-4-16(29)5-3-15)26-18-6-7-21(37)25(18)33-24-19(26)8-17(9-20(24)30)36-13-28(14-36)11-32-12-28/h2-5,8-9,32H,6-7,11-14H2,1H3
• InChIKey: VBMCGNIRRRQKIJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 176630665) is 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CNC5)C4)cc13)C(=O)CC2.

What is the InChIKey of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is VBMCGNIRRRQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6OS/c1-35(27-34-23(22(10-31)38-27)15-2-4-16(29)5-3-15)26-18-6-7-21(37)25(18)33-24-19(26)8-17(9-20(24)30)36-13-28(14-36)11-32-12-28/h2-5,8-9,32H,6-7,11-14H2,1H3.

What are the key properties of 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 528.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 176630665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).