(3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14ClFN2O2 — CID 93157881

About (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 93157881) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 93157881
• Molecular Formula: C18H14ClFN2O2
• Molecular Weight: 344.77 g/mol
• Exact Mass: 344.07
• IUPAC Name: (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C18H14ClFN2O2/c19-11-8-15-13-2-1-3-14(13)17(10-4-6-12(20)7-5-10)21-18(15)16(9-11)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17+/m0/s1
• InChIKey: GXMLEMDQLWITRI-GRDNDAEWSA-N
• XLogP: 5.21
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.77
LogP ≤ 5	5.21
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 93157881) is (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21.

What is the InChIKey of (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is GXMLEMDQLWITRI-GRDNDAEWSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c19-11-8-15-13-2-1-3-14(13)17(10-4-6-12(20)7-5-10)21-18(15)16(9-11)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17+/m0/s1.

What are the key properties of (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 344.77 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 93157881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).