(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H24FNO — CID 39373503

About (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 39373503) has the molecular formula C26H24FNO and a molecular weight of 385.48 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 39373503
• Molecular Formula: C26H24FNO
• Molecular Weight: 385.48 g/mol
• Exact Mass: 385.18
• IUPAC Name: (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(COc2ccc([C@@H]3Nc4c(F)cccc4[C@@H]4C=CC[C@H]43)cc2)cc1
• InChI: InChI=1S/C26H24FNO/c1-17-8-10-18(11-9-17)16-29-20-14-12-19(13-15-20)25-22-5-2-4-21(22)23-6-3-7-24(27)26(23)28-25/h2-4,6-15,21-22,25,28H,5,16H2,1H3/t21-,22-,25+/m1/s1
• InChIKey: YREWEHBRSKUDJZ-RQTOMXEWSA-N
• XLogP: 6.54
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.48
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 39373503) is (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(COc2ccc([C@@H]3Nc4c(F)cccc4[C@@H]4C=CC[C@H]43)cc2)cc1.

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

The InChIKey is YREWEHBRSKUDJZ-RQTOMXEWSA-N. The full InChI is InChI=1S/C26H24FNO/c1-17-8-10-18(11-9-17)16-29-20-14-12-19(13-15-20)25-22-5-2-4-21(22)23-6-3-7-24(27)26(23)28-25/h2-4,6-15,21-22,25,28H,5,16H2,1H3/t21-,22-,25+/m1/s1.

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

(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 385.48 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 39373503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).