[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

C37H44F2N2O3 — CID 18396393

IUPAC[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
SMILESNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C37H44F2N2O3/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/h6-15,27,30,34-35H,1-5,16-24,40H2/t34-,35-/m1/s1
InChIKeyWFXBCFFFVWEVJJ-VSJLXWSYSA-N
MW602.77 g/mol
LogP7.66
Rot. Bonds8

About [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (PubChem CID 18396393) has the molecular formula C37H44F2N2O3 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.

Molecular Properties

Compound Name[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
PubChem CID18396393
Molecular FormulaC37H44F2N2O3
Molecular Weight602.77 g/mol
Exact Mass602.33
IUPAC Name[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
SMILESNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C37H44F2N2O3/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/h6-15,27,30,34-35H,1-5,16-24,40H2/t34-,35-/m1/s1
InChIKeyWFXBCFFFVWEVJJ-VSJLXWSYSA-N
XLogP7.66
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The IUPAC name of [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (CID 18396393) is [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.
What is the SMILES notation for [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The canonical SMILES for [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is NC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1.
What is the InChIKey of [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The InChIKey is WFXBCFFFVWEVJJ-VSJLXWSYSA-N. The full InChI is InChI=1S/C37H44F2N2O3/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/h6-15,27,30,34-35H,1-5,16-24,40H2/t34-,35-/m1/s1.
What are the key properties of [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine has a molecular weight of 602.77 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is sourced from PubChem (CID 18396393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).