5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H22N4O3 — CID 53183946

IUPAC5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccccc2C)C4)cc1
InChIInChI=1S/C24H22N4O3/c1-15-5-3-4-6-18(15)23(29)27-12-11-19-21(14-27)25-22-13-20(26-28(22)24(19)30)16-7-9-17(31-2)10-8-16/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyNYXAKTVDOJNYPT-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.21
Rot. Bonds3

About 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183946) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183946
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccccc2C)C4)cc1
InChIInChI=1S/C24H22N4O3/c1-15-5-3-4-6-18(15)23(29)27-12-11-19-21(14-27)25-22-13-20(26-28(22)24(19)30)16-7-9-17(31-2)10-8-16/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyNYXAKTVDOJNYPT-UHFFFAOYSA-N
XLogP3.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183946) is 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)c2ccccc2C)C4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NYXAKTVDOJNYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-5-3-4-6-18(15)23(29)27-12-11-19-21(14-27)25-22-13-20(26-28(22)24(19)30)16-7-9-17(31-2)10-8-16/h3-10,13,26H,11-12,14H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-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 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-12-(2-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).