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

C24H22N4O3 — CID 53183869

IUPAC12-(2-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-19-21(15-27)25-22-14-20(26-28(22)24(19)30)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3
InChIKeyNIZLSMRPUAZPOQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.04
Rot. Bonds4

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

12-(2-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183869) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 12-(2-phenoxypropanoyl)-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-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183869
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name12-(2-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-19-21(15-27)25-22-14-20(26-28(22)24(19)30)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3
InChIKeyNIZLSMRPUAZPOQ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(2-phenoxypropanoyl)-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-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183869) is 12-(2-phenoxypropanoyl)-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-phenoxypropanoyl)-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-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-(2-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NIZLSMRPUAZPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-19-21(15-27)25-22-14-20(26-28(22)24(19)30)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3.
What are the key properties of 12-(2-phenoxypropanoyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-phenoxypropanoyl)-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 414.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-phenoxypropanoyl)-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 53183869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).