tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate

C32H30F2N6O3S — CID 176630664

About tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate (PubChem CID 176630664) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate
• PubChem CID: 176630664
• Molecular Formula: C32H30F2N6O3S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.21
• IUPAC Name: tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc13)C(=O)CC2
• InChI: InChI=1S/C32H30F2N6O3S/c1-32(2,3)43-31(42)40-13-11-39(12-14-40)20-15-22-27(23(34)16-20)36-28-21(9-10-24(28)41)29(22)38(4)30-37-26(25(17-35)44-30)18-5-7-19(33)8-6-18/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: QOMMNEXQAJVXFK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 102.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate (CID 176630664) is tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc13)C(=O)CC2.

What is the InChIKey of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate?

The InChIKey is QOMMNEXQAJVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c1-32(2,3)43-31(42)40-13-11-39(12-14-40)20-15-22-27(23(34)16-20)36-28-21(9-10-24(28)41)29(22)38(4)30-37-26(25(17-35)44-30)18-5-7-19(33)8-6-18/h5-8,15-16H,9-14H2,1-4H3.

What are the key properties of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 616.69 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).