12-(4-fluorophenyl)-13-(2-methyl-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

C19H15FN6O2 — CID 71270049

IUPAC12-(4-fluorophenyl)-13-(2-methyl-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
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O2/c1-26-18(21-9-22-26)15-16-14-12(19(27)24-23-16)3-2-4-13(14)25-28-17(15)10-5-7-11(20)8-6-10/h2-9,15,17,25H,1H3,(H,24,27)
InChIKeyACTRHBWNOIHZIO-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.42
Rot. Bonds2

About 12-(4-fluorophenyl)-13-(2-methyl-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

12-(4-fluorophenyl)-13-(2-methyl-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 71270049) has the molecular formula C19H15FN6O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-13-(2-methyl-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 Name12-(4-fluorophenyl)-13-(2-methyl-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 CID71270049
Molecular FormulaC19H15FN6O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name12-(4-fluorophenyl)-13-(2-methyl-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
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NOC1c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O2/c1-26-18(21-9-22-26)15-16-14-12(19(27)24-23-16)3-2-4-13(14)25-28-17(15)10-5-7-11(20)8-6-10/h2-9,15,17,25H,1H3,(H,24,27)
InChIKeyACTRHBWNOIHZIO-UHFFFAOYSA-N
XLogP2.42
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-(4-fluorophenyl)-13-(2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-13-(2-methyl-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 12-(4-fluorophenyl)-13-(2-methyl-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 71270049) is 12-(4-fluorophenyl)-13-(2-methyl-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 12-(4-fluorophenyl)-13-(2-methyl-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 12-(4-fluorophenyl)-13-(2-methyl-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 Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NOC1c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-13-(2-methyl-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 ACTRHBWNOIHZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2/c1-26-18(21-9-22-26)15-16-14-12(19(27)24-23-16)3-2-4-13(14)25-28-17(15)10-5-7-11(20)8-6-10/h2-9,15,17,25H,1H3,(H,24,27).
What are the key properties of 12-(4-fluorophenyl)-13-(2-methyl-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?
12-(4-fluorophenyl)-13-(2-methyl-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 378.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-13-(2-methyl-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 71270049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).