4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C26H22FN3O3 — CID 2881905

About 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 2881905) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 2881905
• Molecular Formula: C26H22FN3O3
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(F)cc2)N3)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H22FN3O3/c1-15-13-19(10-12-24(15)30(32)33)28-26(31)17-7-11-23-22(14-17)20-3-2-4-21(20)25(29-23)16-5-8-18(27)9-6-16/h2-3,5-14,20-21,25,29H,4H2,1H3,(H,28,31)
• InChIKey: NAULBUWJGXCSOS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
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 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 2881905) is 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(F)cc2)N3)ccc1[N+](=O)[O-].

What is the InChIKey of 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is NAULBUWJGXCSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15-13-19(10-12-24(15)30(32)33)28-26(31)17-7-11-23-22(14-17)20-3-2-4-21(20)25(29-23)16-5-8-18(27)9-6-16/h2-3,5-14,20-21,25,29H,4H2,1H3,(H,28,31).

What are the key properties of 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-(3-methyl-4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 2881905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).