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

C23H19FN4O2 — CID 15680234

IUPAC4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H19FN4O2/c24-18-9-5-4-8-16(18)20-14-28-22(25-20)17-13-27(11-10-19(17)26-23(28)30)21(29)12-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,26,30)
InChIKeyISRZRNYYHFRSMY-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.96
Rot. Bonds3

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

4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 15680234) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID15680234
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H19FN4O2/c24-18-9-5-4-8-16(18)20-14-28-22(25-20)17-13-27(11-10-19(17)26-23(28)30)21(29)12-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,26,30)
InChIKeyISRZRNYYHFRSMY-UHFFFAOYSA-N
XLogP2.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 15680234) is 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[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)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=C(Cc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is ISRZRNYYHFRSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-18-9-5-4-8-16(18)20-14-28-22(25-20)17-13-27(11-10-19(17)26-23(28)30)21(29)12-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,26,30).
What are the key properties of 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 402.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(2-phenylacetyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 15680234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).