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

C22H19ClN4O — CID 11069196

IUPAC12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccc(Cl)cc4)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H19ClN4O/c23-17-8-6-16(7-9-17)20-14-27-21(24-20)18-13-26(11-10-19(18)25-22(27)28)12-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)
InChIKeyYQCYTBDSGIYWOV-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.90
Rot. Bonds3

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

12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11069196) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11069196
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccc(Cl)cc4)cn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H19ClN4O/c23-17-8-6-16(7-9-17)20-14-27-21(24-20)18-13-26(11-10-19(18)25-22(27)28)12-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)
InChIKeyYQCYTBDSGIYWOV-UHFFFAOYSA-N
XLogP3.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(4-chlorophenyl)-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-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11069196) is 12-benzyl-4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccc(Cl)cc4)cn13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is YQCYTBDSGIYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c23-17-8-6-16(7-9-17)20-14-27-21(24-20)18-13-26(11-10-19(18)25-22(27)28)12-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28).
What are the key properties of 12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 390.87 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11069196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).