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

C22H18FN5O2 — CID 135767482

IUPAC4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C22H18FN5O2/c23-17-9-5-4-8-15(17)20-25-21-16-13-27(19(29)12-14-6-2-1-3-7-14)11-10-18(16)24-22(30)28(21)26-20/h1-9H,10-13H2,(H,24,30)
InChIKeyIDIYPIJJQMXNMU-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.35
Rot. Bonds3

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

4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 135767482) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(2-phenylacetyl)-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-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID135767482
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C22H18FN5O2/c23-17-9-5-4-8-15(17)20-25-21-16-13-27(19(29)12-14-6-2-1-3-7-14)11-10-18(16)24-22(30)28(21)26-20/h1-9H,10-13H2,(H,24,30)
InChIKeyIDIYPIJJQMXNMU-UHFFFAOYSA-N
XLogP2.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
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
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
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
2-(2-fluorophenyl)-7,8,9,10-tetrahydro-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135767481
11-Benzyl-4-(2-fluorophenyl)-10-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
CID 136034797
12-Ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035273

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-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-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 135767482) is 4-(2-fluorophenyl)-12-(2-phenylacetyl)-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-(2-phenylacetyl)-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-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is IDIYPIJJQMXNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-17-9-5-4-8-15(17)20-25-21-16-13-27(19(29)12-14-6-2-1-3-7-14)11-10-18(16)24-22(30)28(21)26-20/h1-9H,10-13H2,(H,24,30).
What are the key properties of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 403.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).