(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C20H17FNO2- — CID 11878456

IUPAC(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCc1c(C(=O)[O-])ccc2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C20H18FNO2/c1-11-12(20(23)24)9-10-15-13-6-4-7-14(13)19(22-18(11)15)16-5-2-3-8-17(16)21/h2-6,8-10,13-14,19,22H,7H2,1H3,(H,23,24)/p-1/t13-,14+,19+/m0/s1
InChIKeyKGUUTDNUDFPRBO-IQUTYRLHSA-M
MW322.36 g/mol
LogP3.32
Rot. Bonds2

About (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 11878456) has the molecular formula C20H17FNO2- and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
PubChem CID11878456
Molecular FormulaC20H17FNO2-
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCc1c(C(=O)[O-])ccc2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C20H18FNO2/c1-11-12(20(23)24)9-10-15-13-6-4-7-14(13)19(22-18(11)15)16-5-2-3-8-17(16)21/h2-6,8-10,13-14,19,22H,7H2,1H3,(H,23,24)/p-1/t13-,14+,19+/m0/s1
InChIKeyKGUUTDNUDFPRBO-IQUTYRLHSA-M
XLogP3.32
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.32
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'}

Analyze (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 3145173
(3aR,4S,9bR)-7-chloro-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157542
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 7111542
(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174429
4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6924561
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
(3aR,4R,9bR)-4-(2-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106261
methyl (4S)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 21229985
(3aR,4S,9bS)-6-chloro-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 6553504
4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11904155
methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126167254
(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29122103

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The IUPAC name of (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 11878456) is (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is Cc1c(C(=O)[O-])ccc2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The InChIKey is KGUUTDNUDFPRBO-IQUTYRLHSA-M. The full InChI is InChI=1S/C20H18FNO2/c1-11-12(20(23)24)9-10-15-13-6-4-7-14(13)19(22-18(11)15)16-5-2-3-8-17(16)21/h2-6,8-10,13-14,19,22H,7H2,1H3,(H,23,24)/p-1/t13-,14+,19+/m0/s1.
What are the key properties of (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 11878456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).