N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine

C26H31FN2O — CID 123927495

About N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine

N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine (PubChem CID 123927495) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine.

Molecular Properties

• Compound Name: N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
• PubChem CID: 123927495
• Molecular Formula: C26H31FN2O
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.24
• IUPAC Name: N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
• SMILES: CCCC/N=C1\CC(C2=CC=CCC2)=NC2C1=CC(c1cccc(F)c1)CC2OC
• InChI: InChI=1S/C26H31FN2O/c1-3-4-13-28-24-17-23(18-9-6-5-7-10-18)29-26-22(24)15-20(16-25(26)30-2)19-11-8-12-21(27)14-19/h5-6,8-9,11-12,14-15,20,25-26H,3-4,7,10,13,16-17H2,1-2H3/b28-24+
• InChIKey: XHJWUFXBMPCTNR-ZZIIXHQDSA-N
• XLogP: 5.99
• TPSA: 33.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine?

The IUPAC name of N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine (CID 123927495) is N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine.

What is the SMILES notation for N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine?

The canonical SMILES for N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine is CCCC/N=C1\CC(C2=CC=CCC2)=NC2C1=CC(c1cccc(F)c1)CC2OC.

What is the InChIKey of N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine?

The InChIKey is XHJWUFXBMPCTNR-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-3-4-13-28-24-17-23(18-9-6-5-7-10-18)29-26-22(24)15-20(16-25(26)30-2)19-11-8-12-21(27)14-19/h5-6,8-9,11-12,14-15,20,25-26H,3-4,7,10,13,16-17H2,1-2H3/b28-24+.

What are the key properties of N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine?

N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine has a molecular weight of 406.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine is sourced from PubChem (CID 123927495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).