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

C15H14FN5O — CID 135767465

IUPAC4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C15H14FN5O/c1-20-7-6-12-10(8-20)14-18-13(19-21(14)15(22)17-12)9-4-2-3-5-11(9)16/h2-5H,6-8H2,1H3,(H,17,22)
InChIKeyKBPQOIYJFQKGEJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.21
Rot. Bonds1

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

4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 135767465) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-methyl-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)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID135767465
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C15H14FN5O/c1-20-7-6-12-10(8-20)14-18-13(19-21(14)15(22)17-12)9-4-2-3-5-11(9)16/h2-5H,6-8H2,1H3,(H,17,22)
InChIKeyKBPQOIYJFQKGEJ-UHFFFAOYSA-N
XLogP1.21
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-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
2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767477
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
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)-12-methyl-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)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 135767465) is 4-(2-fluorophenyl)-12-methyl-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)-12-methyl-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)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is CN1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is KBPQOIYJFQKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c1-20-7-6-12-10(8-20)14-18-13(19-21(14)15(22)17-12)9-4-2-3-5-11(9)16/h2-5H,6-8H2,1H3,(H,17,22).
What are the key properties of 4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 299.31 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).