4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one

C16H15FN4O — CID 135767471

IUPAC4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCCCC2
InChIInChI=1S/C16H15FN4O/c17-12-8-5-4-6-10(12)14-19-15-11-7-2-1-3-9-13(11)18-16(22)21(15)20-14/h4-6,8H,1-3,7,9H2,(H,18,22)
InChIKeyQPELOMPBPHJZJN-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.49
Rot. Bonds1

About 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one (PubChem CID 135767471) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one
PubChem CID135767471
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCCCC2
InChIInChI=1S/C16H15FN4O/c17-12-8-5-4-6-10(12)14-19-15-11-7-2-1-3-9-13(11)18-16(22)21(15)20-14/h4-6,8H,1-3,7,9H2,(H,18,22)
InChIKeyQPELOMPBPHJZJN-UHFFFAOYSA-N
XLogP2.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.49
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
4-(2-Fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
CID 135767467
Ethyl 4-(2-fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
CID 135767470
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one (CID 135767471) is 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CCCCC2.
What is the InChIKey of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one?
The InChIKey is QPELOMPBPHJZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c17-12-8-5-4-6-10(12)14-19-15-11-7-2-1-3-9-13(11)18-16(22)21(15)20-14/h4-6,8H,1-3,7,9H2,(H,18,22).
What are the key properties of 4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-3,5,6,8-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one has a molecular weight of 298.32 g/mol, XLogP of 2.49, 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[7.5.0.02,6]tetradeca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).