(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C13H10ClFNO2- — CID 11883969

IUPAC(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C13H11ClFNO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8+,12-/m0/s1
InChIKeyYVQNSJGKZSADBP-SXMVTHIZSA-M
MW266.68 g/mol
LogP1.68
Rot. Bonds1

About (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 11883969) has the molecular formula C13H10ClFNO2- and a molecular weight of 266.68 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID11883969
Molecular FormulaC13H10ClFNO2-
Molecular Weight266.68 g/mol
Exact Mass266.04
IUPAC Name(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C13H11ClFNO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8+,12-/m0/s1
InChIKeyYVQNSJGKZSADBP-SXMVTHIZSA-M
XLogP1.68
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.68
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 (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 11883969) is (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C([O-])[C@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@@H]12.
What is the InChIKey of (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is YVQNSJGKZSADBP-SXMVTHIZSA-M. The full InChI is InChI=1S/C13H11ClFNO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8+,12-/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 11883969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).