N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

C22H24FN3O2 — CID 17238891

About N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (PubChem CID 17238891) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• PubChem CID: 17238891
• Molecular Formula: C22H24FN3O2
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.19
• IUPAC Name: N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• SMILES: CCN(CC)c1ccc(C2Nc3c(F)ccc([N+](=O)[O-])c3C3C=CCC32)cc1
• InChI: InChI=1S/C22H24FN3O2/c1-3-25(4-2)15-10-8-14(9-11-15)21-17-7-5-6-16(17)20-19(26(27)28)13-12-18(23)22(20)24-21/h5-6,8-13,16-17,21,24H,3-4,7H2,1-2H3
• InChIKey: UPBHEHXAIJZSTH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 58.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The IUPAC name of N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (CID 17238891) is N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

What is the SMILES notation for N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The canonical SMILES for N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is CCN(CC)c1ccc(C2Nc3c(F)ccc([N+](=O)[O-])c3C3C=CCC32)cc1.

What is the InChIKey of N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The InChIKey is UPBHEHXAIJZSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-3-25(4-2)15-10-8-14(9-11-15)21-17-7-5-6-16(17)20-19(26(27)28)13-12-18(23)22(20)24-21/h5-6,8-13,16-17,21,24H,3-4,7H2,1-2H3.

What are the key properties of N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline has a molecular weight of 381.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-(6-fluoro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is sourced from PubChem (CID 17238891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).