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

C20H16F2N6O2 — CID 71270051

IUPAC13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C20H16F2N6O2/c1-2-28-19(23-9-24-28)16-17-15-13(20(29)26-25-17)7-12(22)8-14(15)27-30-18(16)10-3-5-11(21)6-4-10/h3-9,16,18,27H,2H2,1H3,(H,26,29)
InChIKeyUBMARUKGDCQMHC-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.04
Rot. Bonds3

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

13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71270051) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71270051
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C20H16F2N6O2/c1-2-28-19(23-9-24-28)16-17-15-13(20(29)26-25-17)7-12(22)8-14(15)27-30-18(16)10-3-5-11(21)6-4-10/h3-9,16,18,27H,2H2,1H3,(H,26,29)
InChIKeyUBMARUKGDCQMHC-UHFFFAOYSA-N
XLogP3.04
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71270051) is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-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 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is CCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1.
What is the InChIKey of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is UBMARUKGDCQMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-2-28-19(23-9-24-28)16-17-15-13(20(29)26-25-17)7-12(22)8-14(15)27-30-18(16)10-3-5-11(21)6-4-10/h3-9,16,18,27H,2H2,1H3,(H,26,29).
What are the key properties of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-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 410.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-(4-fluorophenyl)-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 71270051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).