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

C25H21FN2O3 — CID 17387438

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

(3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17387438) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17387438
• Molecular Formula: C25H21FN2O3
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.15
• IUPAC Name: (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(COc2ccc([C@@H]3Nc4c(F)cccc4[C@@H]4C=CC[C@@H]43)cc2)cc1
• InChI: InChI=1S/C25H21FN2O3/c26-23-6-2-5-22-20-3-1-4-21(20)24(27-25(22)23)17-9-13-19(14-10-17)31-15-16-7-11-18(12-8-16)28(29)30/h1-3,5-14,20-21,24,27H,4,15H2/t20-,21+,24+/m1/s1
• InChIKey: DSKUKJMTMICQRP-DPLHUUCSSA-N
• XLogP: 6.14
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17387438) is (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(COc2ccc([C@@H]3Nc4c(F)cccc4[C@@H]4C=CC[C@@H]43)cc2)cc1.

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

The InChIKey is DSKUKJMTMICQRP-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-23-6-2-5-22-20-3-1-4-21(20)24(27-25(22)23)17-9-13-19(14-10-17)31-15-16-7-11-18(12-8-16)28(29)30/h1-3,5-14,20-21,24,27H,4,15H2/t20-,21+,24+/m1/s1.

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

(3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 416.45 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17387438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).