(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrFN — CID 29144432

IUPAC(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C18H15BrFN/c19-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(20)10-8-11/h1-3,5-10,13-14,17,21H,4H2/t13-,14-,17+/m1/s1
InChIKeyYDGZALBXLXGXFA-CPUCHLNUSA-N
MW344.23 g/mol
LogP5.41
Rot. Bonds1

About (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29144432) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29144432
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C18H15BrFN/c19-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(20)10-8-11/h1-3,5-10,13-14,17,21H,4H2/t13-,14-,17+/m1/s1
InChIKeyYDGZALBXLXGXFA-CPUCHLNUSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.41
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 (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146070
(3aS,4R,9bS)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40606821
(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121322
(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180098
(3aS,4R,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880752
(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304906
(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174429
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7329863

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29144432) is (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YDGZALBXLXGXFA-CPUCHLNUSA-N. The full InChI is InChI=1S/C18H15BrFN/c19-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(20)10-8-11/h1-3,5-10,13-14,17,21H,4H2/t13-,14-,17+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 344.23 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29144432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).