(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

C28H28FNO — CID 67753093

IUPAC(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESO[C@H](c1ccc(F)cc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H28FNO/c29-21-11-9-19(10-12-21)27(31)20-13-15-30(16-14-20)18-28-17-24(22-5-1-3-7-25(22)28)23-6-2-4-8-26(23)28/h1-12,20,24,27,31H,13-18H2/t24?,27-,28?/m1/s1
InChIKeyZJSSQBBCGAYFKG-CNRDMWHUSA-N
MW413.54 g/mol
LogP5.41
Rot. Bonds4

About (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol

(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (PubChem CID 67753093) has the molecular formula C28H28FNO and a molecular weight of 413.54 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
PubChem CID67753093
Molecular FormulaC28H28FNO
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
SMILESO[C@H](c1ccc(F)cc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H28FNO/c29-21-11-9-19(10-12-21)27(31)20-13-15-30(16-14-20)18-28-17-24(22-5-1-3-7-25(22)28)23-6-2-4-8-26(23)28/h1-12,20,24,27,31H,13-18H2/t24?,27-,28?/m1/s1
InChIKeyZJSSQBBCGAYFKG-CNRDMWHUSA-N
XLogP5.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The IUPAC name of (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol (CID 67753093) is (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is O[C@H](c1ccc(F)cc1)C1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
The InChIKey is ZJSSQBBCGAYFKG-CNRDMWHUSA-N. The full InChI is InChI=1S/C28H28FNO/c29-21-11-9-19(10-12-21)27(31)20-13-15-30(16-14-20)18-28-17-24(22-5-1-3-7-25(22)28)23-6-2-4-8-26(23)28/h1-12,20,24,27,31H,13-18H2/t24?,27-,28?/m1/s1.
What are the key properties of (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol?
(S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol has a molecular weight of 413.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 67753093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).