[8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

C37H42F2N2O3 — CID 19595441

About [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

[8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (PubChem CID 19595441) has the molecular formula C37H42F2N2O3 and a molecular weight of 600.75 g/mol. Its IUPAC name is [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.

Molecular Properties

• Compound Name: [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
• PubChem CID: 19595441
• Molecular Formula: C37H42F2N2O3
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.32
• IUPAC Name: [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
• SMILES: NCC1OC(C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)=Cc2c1ccc1c2OC2(CCCCC2)O1
• InChI: InChI=1S/C37H42F2N2O3/c38-28-10-6-25(7-11-28)30(26-8-12-29(39)13-9-26)5-4-20-41-21-16-27(17-22-41)34-23-32-31(35(24-40)42-34)14-15-33-36(32)44-37(43-33)18-2-1-3-19-37/h6-15,23,27,30,35H,1-5,16-22,24,40H2
• InChIKey: KLVFEUQFLMDVPA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 56.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?

The IUPAC name of [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (CID 19595441) is [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.

What is the SMILES notation for [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?

The canonical SMILES for [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is NCC1OC(C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)=Cc2c1ccc1c2OC2(CCCCC2)O1.

What is the InChIKey of [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?

The InChIKey is KLVFEUQFLMDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N2O3/c38-28-10-6-25(7-11-28)30(26-8-12-29(39)13-9-26)5-4-20-41-21-16-27(17-22-41)34-23-32-31(35(24-40)42-34)14-15-33-36(32)44-37(43-33)18-2-1-3-19-37/h6-15,23,27,30,35H,1-5,16-22,24,40H2.

What are the key properties of [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?

[8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine has a molecular weight of 600.75 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is sourced from PubChem (CID 19595441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).