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

C22H18F2N4O — CID 10905261

IUPAC12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4cc(F)ccc4F)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H18F2N4O/c23-15-6-7-18(24)16(10-15)20-13-28-21(25-20)17-12-27(9-8-19(17)26-22(28)29)11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,26,29)
InChIKeyIJEIUAOJSNXXSC-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.53
Rot. Bonds3

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

12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10905261) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10905261
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4cc(F)ccc4F)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H18F2N4O/c23-15-6-7-18(24)16(10-15)20-13-28-21(25-20)17-12-27(9-8-19(17)26-22(28)29)11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,26,29)
InChIKeyIJEIUAOJSNXXSC-UHFFFAOYSA-N
XLogP3.53
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10905261) is 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4cc(F)ccc4F)cn13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is IJEIUAOJSNXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O/c23-15-6-7-18(24)16(10-15)20-13-28-21(25-20)17-12-27(9-8-19(17)26-22(28)29)11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2,(H,26,29).
What are the key properties of 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 392.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10905261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).