4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C14H12FN5O — CID 135767477

IUPAC4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CNCC2
InChIInChI=1S/C14H12FN5O/c15-10-4-2-1-3-8(10)12-18-13-9-7-16-6-5-11(9)17-14(21)20(13)19-12/h1-4,16H,5-7H2,(H,17,21)
InChIKeyIZAFGMJJXZFQTE-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.87
Rot. Bonds1

About 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 135767477) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID135767477
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CNCC2
InChIInChI=1S/C14H12FN5O/c15-10-4-2-1-3-8(10)12-18-13-9-7-16-6-5-11(9)17-14(21)20(13)19-12/h1-4,16H,5-7H2,(H,17,21)
InChIKeyIZAFGMJJXZFQTE-UHFFFAOYSA-N
XLogP0.87
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135736247
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
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
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-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767474
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
9-carbomethoxymethyl-2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767479

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 135767477) is 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CNCC2.
What is the InChIKey of 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is IZAFGMJJXZFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c15-10-4-2-1-3-8(10)12-18-13-9-7-16-6-5-11(9)17-14(21)20(13)19-12/h1-4,16H,5-7H2,(H,17,21).
What are the key properties of 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 285.28 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).