tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C33H30F2N6O3S — CID 176630578

IUPACtert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C33H30F2N6O3S/c1-32(2,3)44-31(43)41-16-33(17-41)14-40(15-33)20-11-22-27(23(35)12-20)37-28-21(9-10-24(28)42)29(22)39(4)30-38-26(25(13-36)45-30)18-5-7-19(34)8-6-18/h5-8,11-12H,9-10,14-17H2,1-4H3
InChIKeyZEGLQFQKHSCJAH-UHFFFAOYSA-N
MW628.71 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 176630578) has the molecular formula C33H30F2N6O3S and a molecular weight of 628.71 g/mol. Its IUPAC name is tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID176630578
Molecular FormulaC33H30F2N6O3S
Molecular Weight628.71 g/mol
Exact Mass628.21
IUPAC Nametert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C33H30F2N6O3S/c1-32(2,3)44-31(43)41-16-33(17-41)14-40(15-33)20-11-22-27(23(35)12-20)37-28-21(9-10-24(28)42)29(22)39(4)30-38-26(25(13-36)45-30)18-5-7-19(34)8-6-18/h5-8,11-12H,9-10,14-17H2,1-4H3
InChIKeyZEGLQFQKHSCJAH-UHFFFAOYSA-N
XLogP6.46
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
CID 176630604
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 152708592
2-[[5-fluoro-3-hydroxy-7-[2-(oxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681705
2-[[5-fluoro-3-hydroxy-7-[2-[(2R)-oxolane-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630719
4-(4-fluorophenyl)-2-[[3-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 176630701
2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681703
2-[[(3S)-5-fluoro-3-hydroxy-7-[2-[(3S)-1-methylpyrrolidine-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681719
4-(4-fluorophenyl)-2-[[3-hydroxy-7-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-(trifluoromethyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 176630593
2-[[(3S)-5-fluoro-3-hydroxy-7-[6-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630638
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 150457199
2-[[5-fluoro-3-hydroxy-7-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170182263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 176630578) is tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cc13)C(=O)CC2.
What is the InChIKey of tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ZEGLQFQKHSCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O3S/c1-32(2,3)44-31(43)41-16-33(17-41)14-40(15-33)20-11-22-27(23(35)12-20)37-28-21(9-10-24(28)42)29(22)39(4)30-38-26(25(13-36)45-30)18-5-7-19(34)8-6-18/h5-8,11-12H,9-10,14-17H2,1-4H3.
What are the key properties of tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 628.71 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 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176630578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).