4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C19H15FNO2- — CID 6924561

IUPAC4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESO=C([O-])c1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H16FNO2/c20-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(10-8-11)19(22)23/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/p-1/t13-,14-,17+/m0/s1
InChIKeyMLMWCBTXCKPKTH-GRDNDAEWSA-M
MW308.33 g/mol
LogP3.02
Rot. Bonds2

About 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 6924561) has the molecular formula C19H15FNO2- and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID6924561
Molecular FormulaC19H15FNO2-
Molecular Weight308.33 g/mol
Exact Mass308.11
IUPAC Name4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESO=C([O-])c1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H16FNO2/c20-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(10-8-11)19(22)23/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/p-1/t13-,14-,17+/m0/s1
InChIKeyMLMWCBTXCKPKTH-GRDNDAEWSA-M
XLogP3.02
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.02
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 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11904155
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897166
4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(3aR,4R,9bS)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 11878456
(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215682
(3aR,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100430
4-(3,4-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241897

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 6924561) is 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is O=C([O-])c1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is MLMWCBTXCKPKTH-GRDNDAEWSA-M. The full InChI is InChI=1S/C19H16FNO2/c20-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(10-8-11)19(22)23/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/p-1/t13-,14-,17+/m0/s1.
What are the key properties of 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 308.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 6924561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).