(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H21Br2ClFNO2 — CID 126157343

About (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126157343) has the molecular formula C26H21Br2ClFNO2 and a molecular weight of 593.72 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126157343
• Molecular Formula: C26H21Br2ClFNO2
• Molecular Weight: 593.72 g/mol
• Exact Mass: 590.96
• IUPAC Name: (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(F)cc(Br)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H21Br2ClFNO2/c1-32-23-10-15(9-21(28)26(23)33-13-14-5-7-17(29)8-6-14)24-19-4-2-3-18(19)20-11-16(27)12-22(30)25(20)31-24/h2-3,5-12,18-19,24,31H,4,13H2,1H3/t18-,19+,24+/m1/s1
• InChIKey: GIUSWTSELBSLJC-IMWIBFENSA-N
• XLogP: 8.42
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	8.42
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 (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126157343) is (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(F)cc(Br)cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is GIUSWTSELBSLJC-IMWIBFENSA-N. The full InChI is InChI=1S/C26H21Br2ClFNO2/c1-32-23-10-15(9-21(28)26(23)33-13-14-5-7-17(29)8-6-14)24-19-4-2-3-18(19)20-11-16(27)12-22(30)25(20)31-24/h2-3,5-12,18-19,24,31H,4,13H2,1H3/t18-,19+,24+/m1/s1.

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

(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 593.72 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).