(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18FN — CID 11839259

IUPAC(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H18FN/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(20)19(16)21-18/h2-4,6-11,14-15,18,21H,5H2,1H3/t14-,15+,18+/m1/s1
InChIKeySLEQAYVVZGJZFM-VKJFTORMSA-N
MW279.36 g/mol
LogP4.96
Rot. Bonds1

About (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11839259) has the molecular formula C19H18FN and a molecular weight of 279.36 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11839259
Molecular FormulaC19H18FN
Molecular Weight279.36 g/mol
Exact Mass279.14
IUPAC Name(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H18FN/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(20)19(16)21-18/h2-4,6-11,14-15,18,21H,5H2,1H3/t14-,15+,18+/m1/s1
InChIKeySLEQAYVVZGJZFM-VKJFTORMSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373503
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 58306279
4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6924561
4-(3,4-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241897
(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215682
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(3aR,4S,9bS)-4-(4-fluorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656077
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4R,9bR)-6-fluoro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979376
(3aR,4S,9bS)-6-fluoro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6543451

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11839259) is (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SLEQAYVVZGJZFM-VKJFTORMSA-N. The full InChI is InChI=1S/C19H18FN/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(20)19(16)21-18/h2-4,6-11,14-15,18,21H,5H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 279.36 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).