N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine

C27H32FN3O — CID 123871197

About N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine

N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine (PubChem CID 123871197) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine
• PubChem CID: 123871197
• Molecular Formula: C27H32FN3O
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.25
• IUPAC Name: N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine
• SMILES: COC1=CC(c2ccccc2F)=CC2/C(=N/C3CCCCC3)CC(C3=CN=CCC3)NC12
• InChI: InChI=1S/C27H32FN3O/c1-32-26-15-19(21-11-5-6-12-23(21)28)14-22-25(30-20-9-3-2-4-10-20)16-24(31-27(22)26)18-8-7-13-29-17-18/h5-6,11-15,17,20,22,24,27,31H,2-4,7-10,16H2,1H3/b30-25+
• InChIKey: GCTVGXWOWNIEJX-QCWLDUFUSA-N
• XLogP: 5.62
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine?

The IUPAC name of N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine (CID 123871197) is N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine.

What is the SMILES notation for N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine?

The canonical SMILES for N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine is COC1=CC(c2ccccc2F)=CC2/C(=N/C3CCCCC3)CC(C3=CN=CCC3)NC12.

What is the InChIKey of N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine?

The InChIKey is GCTVGXWOWNIEJX-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-32-26-15-19(21-11-5-6-12-23(21)28)14-22-25(30-20-9-3-2-4-10-20)16-24(31-27(22)26)18-8-7-13-29-17-18/h5-6,11-15,17,20,22,24,27,31H,2-4,7-10,16H2,1H3/b30-25+.

What are the key properties of N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine?

N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine has a molecular weight of 433.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine is sourced from PubChem (CID 123871197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).