7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C14H12F2N6O3 — CID 71270013

IUPAC7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(F)C2c1ncnn1CCO
InChIInChI=1S/C14H12F2N6O3/c15-6-3-7-9-8(4-6)21-25-12(16)10(11(9)19-20-14(7)24)13-17-5-18-22(13)1-2-23/h3-5,10,12,21,23H,1-2H2,(H,20,24)
InChIKeySKWWFMCDLZHIFJ-UHFFFAOYSA-N
MW350.29 g/mol
LogP0.43
Rot. Bonds3

About 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71270013) has the molecular formula C14H12F2N6O3 and a molecular weight of 350.29 g/mol. Its IUPAC name is 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71270013
Molecular FormulaC14H12F2N6O3
Molecular Weight350.29 g/mol
Exact Mass350.09
IUPAC Name7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NOC(F)C2c1ncnn1CCO
InChIInChI=1S/C14H12F2N6O3/c15-6-3-7-9-8(4-6)21-25-12(16)10(11(9)19-20-14(7)24)13-17-5-18-22(13)1-2-23/h3-5,10,12,21,23H,1-2H2,(H,20,24)
InChIKeySKWWFMCDLZHIFJ-UHFFFAOYSA-N
XLogP0.43
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71270013) is 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)NOC(F)C2c1ncnn1CCO.
What is the InChIKey of 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is SKWWFMCDLZHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O3/c15-6-3-7-9-8(4-6)21-25-12(16)10(11(9)19-20-14(7)24)13-17-5-18-22(13)1-2-23/h3-5,10,12,21,23H,1-2H2,(H,20,24).
What are the key properties of 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 350.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-difluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 71270013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).