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

C22H18N4O2 — CID 11111444

IUPAC12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4)nc3c2C1
InChIInChI=1S/C22H18N4O2/c27-21(16-9-5-2-6-10-16)25-12-11-18-17(13-25)20-23-19(14-26(20)22(28)24-18)15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,24,28)
InChIKeyNVVJSVGOYNWJOY-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.89
Rot. Bonds2

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

12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11111444) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11111444
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4)nc3c2C1
InChIInChI=1S/C22H18N4O2/c27-21(16-9-5-2-6-10-16)25-12-11-18-17(13-25)20-23-19(14-26(20)22(28)24-18)15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,24,28)
InChIKeyNVVJSVGOYNWJOY-UHFFFAOYSA-N
XLogP2.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11111444) is 12-benzoyl-4-phenyl-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-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=C(c1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4)nc3c2C1.
What is the InChIKey of 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is NVVJSVGOYNWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c27-21(16-9-5-2-6-10-16)25-12-11-18-17(13-25)20-23-19(14-26(20)22(28)24-18)15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,24,28).
What are the key properties of 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 370.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11111444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).