12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H22N4O2 — CID 87052470

IUPAC12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1cccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C24H22N4O2/c1-16-6-5-7-17(12-16)13-23(29)27-11-10-19-21(15-27)25-22-14-20(26-28(22)24(19)30)18-8-3-2-4-9-18/h2-9,12,14,26H,10-11,13,15H2,1H3
InChIKeyJPGVAPXCCJONGZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.13
Rot. Bonds3

About 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052470) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052470
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1cccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C24H22N4O2/c1-16-6-5-7-17(12-16)13-23(29)27-11-10-19-21(15-27)25-22-14-20(26-28(22)24(19)30)18-8-3-2-4-9-18/h2-9,12,14,26H,10-11,13,15H2,1H3
InChIKeyJPGVAPXCCJONGZ-UHFFFAOYSA-N
XLogP3.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052470) is 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1cccc(CC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1.
What is the InChIKey of 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JPGVAPXCCJONGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-6-5-7-17(12-16)13-23(29)27-11-10-19-21(15-27)25-22-14-20(26-28(22)24(19)30)18-8-3-2-4-9-18/h2-9,12,14,26H,10-11,13,15H2,1H3.
What are the key properties of 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 398.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(3-methylphenyl)acetyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).