(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18FN — CID 126158255

IUPAC(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2
InChIInChI=1S/C19H18FN/c1-12-9-10-18-16(11-12)13-6-4-7-14(13)19(21-18)15-5-2-3-8-17(15)20/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14+,19+/m1/s1
InChIKeyIKDXJGYHRGZHSX-TYILLQQXSA-N
MW279.36 g/mol
LogP4.96
Rot. Bonds1

About (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126158255) has the molecular formula C19H18FN and a molecular weight of 279.36 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126158255
Molecular FormulaC19H18FN
Molecular Weight279.36 g/mol
Exact Mass279.14
IUPAC Name(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2
InChIInChI=1S/C19H18FN/c1-12-9-10-18-16(11-12)13-6-4-7-14(13)19(21-18)15-5-2-3-8-17(15)20/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14+,19+/m1/s1
InChIKeyIKDXJGYHRGZHSX-TYILLQQXSA-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,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4R,9bR)-8-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26095596
(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836926
(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106225
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678021
methyl (3aR,4S,9bR)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126165332
8-methyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243490
8-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237569
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17241669
2-(8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17240577
(3aR,4S,9bR)-7-chloro-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157542
8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241531
(3aR,4R,9bR)-8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832325

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126158255) is (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2.
What is the InChIKey of (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is IKDXJGYHRGZHSX-TYILLQQXSA-N. The full InChI is InChI=1S/C19H18FN/c1-12-9-10-18-16(11-12)13-6-4-7-14(13)19(21-18)15-5-2-3-8-17(15)20/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14+,19+/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-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,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126158255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).