7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

C20H17FN6O — CID 71270385

IUPAC7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESCn1ncnc1C1C2=CNC(=O)C=C3N=NCC(=C32)CC1c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O/c1-27-20(23-10-25-27)19-14(11-2-4-13(21)5-3-11)6-12-8-24-26-16-7-17(28)22-9-15(19)18(12)16/h2-5,7,9-10,14,19H,6,8H2,1H3,(H,22,28)
InChIKeyRCDHEMBURBZBJY-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.89
Rot. Bonds2

About 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (PubChem CID 71270385) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
PubChem CID71270385
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESCn1ncnc1C1C2=CNC(=O)C=C3N=NCC(=C32)CC1c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O/c1-27-20(23-10-25-27)19-14(11-2-4-13(21)5-3-11)6-12-8-24-26-16-7-17(28)22-9-15(19)18(12)16/h2-5,7,9-10,14,19H,6,8H2,1H3,(H,22,28)
InChIKeyRCDHEMBURBZBJY-UHFFFAOYSA-N
XLogP2.89
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The IUPAC name of 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (CID 71270385) is 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.
What is the SMILES notation for 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The canonical SMILES for 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is Cn1ncnc1C1C2=CNC(=O)C=C3N=NCC(=C32)CC1c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The InChIKey is RCDHEMBURBZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-27-20(23-10-25-27)19-14(11-2-4-13(21)5-3-11)6-12-8-24-26-16-7-17(28)22-9-15(19)18(12)16/h2-5,7,9-10,14,19H,6,8H2,1H3,(H,22,28).
What are the key properties of 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one has a molecular weight of 376.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is sourced from PubChem (CID 71270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).