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

C13H11ClFNO2 — CID 11883970

IUPAC(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
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)/t7-,8+,12-/m0/s1
InChIKeyYVQNSJGKZSADBP-SXMVTHIZSA-N
MW267.69 g/mol
LogP3.02
Rot. Bonds1

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

(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 11883970) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID11883970
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
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)/t7-,8+,12-/m0/s1
InChIKeyYVQNSJGKZSADBP-SXMVTHIZSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carboxylic acid?
The IUPAC name of (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 11883970) is (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid 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-carboxylic acid?
The InChIKey is YVQNSJGKZSADBP-SXMVTHIZSA-N. 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)/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-carboxylic acid?
(3aR,4S,9bS)-8-chloro-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 267.69 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 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-carboxylic acid is sourced from PubChem (CID 11883970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).