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

C33H28F2N6O3S — CID 175681682

IUPAC2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C33H28F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19H,6-9,13-17H2,1H3/t19-/m1/s1
InChIKeyDMQQZFIQIAQUAF-LJQANCHMSA-N
MW626.69 g/mol
LogP5.09
Rot. Bonds5

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

2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175681682) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID175681682
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC Name2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3c(F)cc(N4CC5(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)C(=O)CC2
InChIInChI=1S/C33H28F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19H,6-9,13-17H2,1H3/t19-/m1/s1
InChIKeyDMQQZFIQIAQUAF-LJQANCHMSA-N
XLogP5.09
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175681682) is 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-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(CN(C(=O)[C@@H]6CCOC6)C5)C4)cc13)C(=O)CC2.
What is the InChIKey of 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is DMQQZFIQIAQUAF-LJQANCHMSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-39(32-38-27(26(12-36)45-32)18-2-4-20(34)5-3-18)30-22-6-7-25(42)29(22)37-28-23(30)10-21(11-24(28)35)40-14-33(15-40)16-41(17-33)31(43)19-8-9-44-13-19/h2-5,10-11,19H,6-9,13-17H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 626.69 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-3-oxo-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).