4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one

C14H11FN4O — CID 135767467

IUPAC4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCC2
InChIInChI=1S/C14H11FN4O/c15-10-6-2-1-4-8(10)12-17-13-9-5-3-7-11(9)16-14(20)19(13)18-12/h1-2,4,6H,3,5,7H2,(H,16,20)
InChIKeySLFQNQVMKXAMKU-UHFFFAOYSA-N
MW270.27 g/mol
LogP1.71
Rot. Bonds1

About 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one (PubChem CID 135767467) has the molecular formula C14H11FN4O and a molecular weight of 270.27 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
PubChem CID135767467
Molecular FormulaC14H11FN4O
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCC2
InChIInChI=1S/C14H11FN4O/c15-10-6-2-1-4-8(10)12-17-13-9-5-3-7-11(9)16-14(20)19(13)18-12/h1-2,4,6H,3,5,7H2,(H,16,20)
InChIKeySLFQNQVMKXAMKU-UHFFFAOYSA-N
XLogP1.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
12-Benzyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035275
7-Amino-5-oxo-2-phenyl-5,8-dihydro(1,2,4)triazolo[1,5-a]pyridine-6-carbonitrile
CID 1476831
2-(2-Fluorophenyl)-6-methyl-7,8,9,10-tetrahydro-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 14458832
4-(2-Fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767465
2-(2-fluorophenyl)-8,9,10,11-tetrahydro-7H-cyclohepta[e][1,2,4]triazolo-[1,5-c]pyrimidin-5(6H)one
CID 135767471
4-(2-Fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxamide
CID 135767472
12-Benzyl-4-phenyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767473
12-Benzyl-4-(3-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767475
2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767477
12-Benzyl-4-(4-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767480
2-(2-fluorophenyl)-7,8,9,10-tetrahydro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135767481

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one (CID 135767467) is 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCC2.
What is the InChIKey of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one?
The InChIKey is SLFQNQVMKXAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O/c15-10-6-2-1-4-8(10)12-17-13-9-5-3-7-11(9)16-14(20)19(13)18-12/h1-2,4,6H,3,5,7H2,(H,16,20).
What are the key properties of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one has a molecular weight of 270.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).