[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol

C14H13F3N4O2 — CID 171616211

IUPAC[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol
SMILESOCc1cc2n(n1)CCN1c3ncc(C(F)(F)F)cc3OCC21
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)8-3-12-13(18-5-8)20-1-2-21-10(11(20)7-23-12)4-9(6-22)19-21/h3-5,11,22H,1-2,6-7H2
InChIKeyHFPBUDDKZIRPEG-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.74
Rot. Bonds1

About [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol

[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol (PubChem CID 171616211) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol.

Molecular Properties

Compound Name[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol
PubChem CID171616211
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol
SMILESOCc1cc2n(n1)CCN1c3ncc(C(F)(F)F)cc3OCC21
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)8-3-12-13(18-5-8)20-1-2-21-10(11(20)7-23-12)4-9(6-22)19-21/h3-5,11,22H,1-2,6-7H2
InChIKeyHFPBUDDKZIRPEG-UHFFFAOYSA-N
XLogP1.74
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol?
The IUPAC name of [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol (CID 171616211) is [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol.
What is the SMILES notation for [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol?
The canonical SMILES for [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol is OCc1cc2n(n1)CCN1c3ncc(C(F)(F)F)cc3OCC21.
What is the InChIKey of [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol?
The InChIKey is HFPBUDDKZIRPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)8-3-12-13(18-5-8)20-1-2-21-10(11(20)7-23-12)4-9(6-22)19-21/h3-5,11,22H,1-2,6-7H2.
What are the key properties of [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol?
[5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol has a molecular weight of 326.28 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-8-oxa-1,3,14,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11,13-pentaen-13-yl]methanol is sourced from PubChem (CID 171616211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).