[(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C25H19ClFNO — CID 7273833

About [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 7273833) has the molecular formula C25H19ClFNO and a molecular weight of 403.88 g/mol. Its IUPAC name is [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• PubChem CID: 7273833
• Molecular Formula: C25H19ClFNO
• Molecular Weight: 403.88 g/mol
• Exact Mass: 403.11
• IUPAC Name: [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C25H19ClFNO/c26-17-13-21-19-7-4-8-20(19)23(15-9-11-18(27)12-10-15)28-24(21)22(14-17)25(29)16-5-2-1-3-6-16/h1-7,9-14,19-20,23,28H,8H2/t19-,20+,23-/m1/s1
• InChIKey: HWTRKWRLQBDHNK-ZRCGQRJVSA-N
• XLogP: 6.54
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.88
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 7273833) is [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

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

The canonical SMILES for [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21.

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

The InChIKey is HWTRKWRLQBDHNK-ZRCGQRJVSA-N. The full InChI is InChI=1S/C25H19ClFNO/c26-17-13-21-19-7-4-8-20(19)23(15-9-11-18(27)12-10-15)28-24(21)22(14-17)25(29)16-5-2-1-3-6-16/h1-7,9-14,19-20,23,28H,8H2/t19-,20+,23-/m1/s1.

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

[(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 403.88 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 7273833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).