12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

C18H20F6N4O2 — CID 169233356

IUPAC12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESCC1(C)CCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2ccc(C(F)(F)F)c(n2)N1
InChIInChI=1S/C18H20F6N4O2/c1-15(2)8-4-3-5-9-16(29,18(22,23)24)14-28-27-13(30-14)11-7-6-10(17(19,20)21)12(25-11)26-15/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26)
InChIKeyJSINDALEFREHNA-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.05
Rot. Bonds

About 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (PubChem CID 169233356) has the molecular formula C18H20F6N4O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.

Molecular Properties

Compound Name12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
PubChem CID169233356
Molecular FormulaC18H20F6N4O2
Molecular Weight438.37 g/mol
Exact Mass438.15
IUPAC Name12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESCC1(C)CCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2ccc(C(F)(F)F)c(n2)N1
InChIInChI=1S/C18H20F6N4O2/c1-15(2)8-4-3-5-9-16(29,18(22,23)24)14-28-27-13(30-14)11-7-6-10(17(19,20)21)12(25-11)26-15/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26)
InChIKeyJSINDALEFREHNA-UHFFFAOYSA-N
XLogP5.05
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The IUPAC name of 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (CID 169233356) is 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.
What is the SMILES notation for 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The canonical SMILES for 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is CC1(C)CCCCCC(O)(C(F)(F)F)c2nnc(o2)-c2ccc(C(F)(F)F)c(n2)N1.
What is the InChIKey of 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The InChIKey is JSINDALEFREHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4O2/c1-15(2)8-4-3-5-9-16(29,18(22,23)24)14-28-27-13(30-14)11-7-6-10(17(19,20)21)12(25-11)26-15/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26).
What are the key properties of 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol has a molecular weight of 438.37 g/mol, XLogP of 5.05, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is sourced from PubChem (CID 169233356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).