(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C19H15ClFNO2 — CID 6553504

IUPAC(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2
InChIInChI=1S/C19H15ClFNO2/c20-14-9-8-13(19(23)24)16-10-5-3-6-11(10)17(22-18(14)16)12-4-1-2-7-15(12)21/h1-5,7-11,17,22H,6H2,(H,23,24)/t10-,11+,17-/m0/s1
InChIKeyXORRMCWMRYNNOM-RVPKQNPDSA-N
MW343.79 g/mol
LogP5.00
Rot. Bonds2

About (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 6553504) has the molecular formula C19H15ClFNO2 and a molecular weight of 343.79 g/mol. Its IUPAC name is (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID6553504
Molecular FormulaC19H15ClFNO2
Molecular Weight343.79 g/mol
Exact Mass343.08
IUPAC Name(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2
InChIInChI=1S/C19H15ClFNO2/c20-14-9-8-13(19(23)24)16-10-5-3-6-11(10)17(22-18(14)16)12-4-1-2-7-15(12)21/h1-5,7-11,17,22H,6H2,(H,23,24)/t10-,11+,17-/m0/s1
InChIKeyXORRMCWMRYNNOM-RVPKQNPDSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.79
LogP ≤ 55.00
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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Related Compounds

(3aR,4R,9bS)-4-(2-carboxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126174235
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126162900
4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 3145173
methyl (4S)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 21229985
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11897124
(3aS,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 66485470
(3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427467
(4S)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 21229962
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
methyl (3aS,4R,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181067

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 6553504) is (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is O=C(O)c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2.
What is the InChIKey of (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is XORRMCWMRYNNOM-RVPKQNPDSA-N. The full InChI is InChI=1S/C19H15ClFNO2/c20-14-9-8-13(19(23)24)16-10-5-3-6-11(10)17(22-18(14)16)12-4-1-2-7-15(12)21/h1-5,7-11,17,22H,6H2,(H,23,24)/t10-,11+,17-/m0/s1.
What are the key properties of (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 343.79 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 6553504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).