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

C20H19BrFNO2 — CID 6958632

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

(3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6958632) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 6958632
• Molecular Formula: C20H19BrFNO2
• Molecular Weight: 404.28 g/mol
• Exact Mass: 403.06
• IUPAC Name: (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cccc([C@@H]2Nc3c(F)cc(Br)cc3[C@@H]3C=CC[C@H]32)c1OC
• InChI: InChI=1S/C20H19BrFNO2/c1-24-17-8-4-7-14(20(17)25-2)18-13-6-3-5-12(13)15-9-11(21)10-16(22)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3/t12-,13-,18-/m1/s1
• InChIKey: BOKUEZDPRWVPMX-SNUQEOBHSA-N
• XLogP: 5.43
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.28
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6958632) is (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc([C@@H]2Nc3c(F)cc(Br)cc3[C@@H]3C=CC[C@H]32)c1OC.

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

The InChIKey is BOKUEZDPRWVPMX-SNUQEOBHSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-24-17-8-4-7-14(20(17)25-2)18-13-6-3-5-12(13)15-9-11(21)10-16(22)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3/t12-,13-,18-/m1/s1.

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

(3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 404.28 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6958632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).