5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H22N4O3 — CID 87052580

IUPAC5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)Cc2ccccc2)CC4)cc1
InChIInChI=1S/C24H22N4O3/c1-31-18-9-7-17(8-10-18)21-14-22-25-20-11-12-27(15-19(20)24(30)28(22)26-21)23(29)13-16-5-3-2-4-6-16/h2-10,14,26H,11-13,15H2,1H3
InChIKeyAXAWLHXBFSAAGY-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.83
Rot. Bonds4

About 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052580) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052580
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)Cc2ccccc2)CC4)cc1
InChIInChI=1S/C24H22N4O3/c1-31-18-9-7-17(8-10-18)21-14-22-25-20-11-12-27(15-19(20)24(30)28(22)26-21)23(29)13-16-5-3-2-4-6-16/h2-10,14,26H,11-13,15H2,1H3
InChIKeyAXAWLHXBFSAAGY-UHFFFAOYSA-N
XLogP2.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052580) is 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)Cc2ccccc2)CC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is AXAWLHXBFSAAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-18-9-7-17(8-10-18)21-14-22-25-20-11-12-27(15-19(20)24(30)28(22)26-21)23(29)13-16-5-3-2-4-6-16/h2-10,14,26H,11-13,15H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 414.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-(2-phenylacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).