(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H13BrCl2FN — CID 126171805

About (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126171805) has the molecular formula C18H13BrCl2FN and a molecular weight of 413.12 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126171805
• Molecular Formula: C18H13BrCl2FN
• Molecular Weight: 413.12 g/mol
• Exact Mass: 410.96
• IUPAC Name: (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Fc1cc(Br)cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C18H13BrCl2FN/c19-9-7-13-10-3-1-4-11(10)17(23-18(13)15(22)8-9)12-5-2-6-14(20)16(12)21/h1-3,5-8,10-11,17,23H,4H2/t10-,11-,17+/m1/s1
• InChIKey: ZCVZWMXVUVFYIZ-AGKHESDQSA-N
• XLogP: 6.72
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.12
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126171805) is (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cc(Br)cc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is ZCVZWMXVUVFYIZ-AGKHESDQSA-N. The full InChI is InChI=1S/C18H13BrCl2FN/c19-9-7-13-10-3-1-4-11(10)17(23-18(13)15(22)8-9)12-5-2-6-14(20)16(12)21/h1-3,5-8,10-11,17,23H,4H2/t10-,11-,17+/m1/s1.

What are the key properties of (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 413.12 g/mol, XLogP of 6.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126171805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).