5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole

C15H12F2N2S — CID 66552897

IUPAC5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole
SMILESFc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cncs1)N2
InChIInChI=1S/C15H12F2N2S/c16-8-4-11-9-2-1-3-10(9)15(13-6-18-7-20-13)19-14(11)12(17)5-8/h1-2,4-7,9-10,15,19H,3H2/t9-,10+,15-/m1/s1
InChIKeyUAMGLTRABHFFKO-HFBDOXOYSA-N
MW290.34 g/mol
LogP4.25
Rot. Bonds1

About 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole

5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole (PubChem CID 66552897) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole
PubChem CID66552897
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole
SMILESFc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cncs1)N2
InChIInChI=1S/C15H12F2N2S/c16-8-4-11-9-2-1-3-10(9)15(13-6-18-7-20-13)19-14(11)12(17)5-8/h1-2,4-7,9-10,15,19H,3H2/t9-,10+,15-/m1/s1
InChIKeyUAMGLTRABHFFKO-HFBDOXOYSA-N
XLogP4.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole?
The IUPAC name of 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole (CID 66552897) is 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole.
What is the SMILES notation for 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole?
The canonical SMILES for 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole is Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cncs1)N2.
What is the InChIKey of 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole?
The InChIKey is UAMGLTRABHFFKO-HFBDOXOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c16-8-4-11-9-2-1-3-10(9)15(13-6-18-7-20-13)19-14(11)12(17)5-8/h1-2,4-7,9-10,15,19H,3H2/t9-,10+,15-/m1/s1.
What are the key properties of 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole?
5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole has a molecular weight of 290.34 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-1,3-thiazole is sourced from PubChem (CID 66552897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).