7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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

C21H18F2N6O2 — CID 71269712

IUPAC7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C21H18F2N6O2/c1-2-7-29-20(24-10-25-29)17-18-16-14(21(30)27-26-18)8-13(23)9-15(16)28-31-19(17)11-3-5-12(22)6-4-11/h3-6,8-10,17,19,28H,2,7H2,1H3,(H,27,30)
InChIKeyOBSIXEYRIKUHCK-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.43
Rot. Bonds4

About 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 71269712) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 CID71269712
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C21H18F2N6O2/c1-2-7-29-20(24-10-25-29)17-18-16-14(21(30)27-26-18)8-13(23)9-15(16)28-31-19(17)11-3-5-12(22)6-4-11/h3-6,8-10,17,19,28H,2,7H2,1H3,(H,27,30)
InChIKeyOBSIXEYRIKUHCK-UHFFFAOYSA-N
XLogP3.43
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 71269712) is 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 CCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(F)cc1.
What is the InChIKey of 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 OBSIXEYRIKUHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-2-7-29-20(24-10-25-29)17-18-16-14(21(30)27-26-18)8-13(23)9-15(16)28-31-19(17)11-3-5-12(22)6-4-11/h3-6,8-10,17,19,28H,2,7H2,1H3,(H,27,30).
What are the key properties of 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 424.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-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 71269712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).