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

C18H14BrF2N — CID 7320618

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

(3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7320618) has the molecular formula C18H14BrF2N and a molecular weight of 362.22 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7320618
• Molecular Formula: C18H14BrF2N
• Molecular Weight: 362.22 g/mol
• Exact Mass: 361.03
• IUPAC Name: (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2
• InChI: InChI=1S/C18H14BrF2N/c19-15-7-2-1-4-13(15)17-12-6-3-5-11(12)14-8-10(20)9-16(21)18(14)22-17/h1-5,7-9,11-12,17,22H,6H2/t11-,12-,17+/m1/s1
• InChIKey: MXCOCTXSUITQJZ-QFSBIZTOSA-N
• XLogP: 5.55
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.22
LogP ≤ 5	5.55
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)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7320618) is (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2.

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

The InChIKey is MXCOCTXSUITQJZ-QFSBIZTOSA-N. The full InChI is InChI=1S/C18H14BrF2N/c19-15-7-2-1-4-13(15)17-12-6-3-5-11(12)14-8-10(20)9-16(21)18(14)22-17/h1-5,7-9,11-12,17,22H,6H2/t11-,12-,17+/m1/s1.

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

(3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 362.22 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7320618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).