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

C23H22N4O2 — CID 11047311

IUPAC12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccccc1-c1cn2c(=O)[nH]c3c(c2n1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C23H22N4O2/c1-29-21-10-6-5-9-17(21)20-15-27-22(24-20)18-14-26(12-11-19(18)25-23(27)28)13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyALDSRNNLHXOXMZ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.26
Rot. Bonds4

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

12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11047311) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 12-benzyl-4-(2-methoxyphenyl)-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-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11047311
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccccc1-c1cn2c(=O)[nH]c3c(c2n1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C23H22N4O2/c1-29-21-10-6-5-9-17(21)20-15-27-22(24-20)18-14-26(12-11-19(18)25-23(27)28)13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyALDSRNNLHXOXMZ-UHFFFAOYSA-N
XLogP3.26
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(2-methoxyphenyl)-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-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11047311) is 12-benzyl-4-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccccc1-c1cn2c(=O)[nH]c3c(c2n1)CN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is ALDSRNNLHXOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-29-21-10-6-5-9-17(21)20-15-27-22(24-20)18-14-26(12-11-19(18)25-23(27)28)13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,25,28).
What are the key properties of 12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 386.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11047311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).