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

C24H22N4O3 — CID 53184036

IUPAC11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-20-19(15-27)24(30)28-22(25-20)14-21(26-28)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3
InChIKeyDEHFJLXZFQRMGV-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.04
Rot. Bonds4

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

11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184036) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184036
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-20-19(15-27)24(30)28-22(25-20)14-21(26-28)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3
InChIKeyDEHFJLXZFQRMGV-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 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184036) is 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(Oc1ccccc1)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DEHFJLXZFQRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16(31-18-10-6-3-7-11-18)23(29)27-13-12-20-19(15-27)24(30)28-22(25-20)14-21(26-28)17-8-4-2-5-9-17/h2-11,14,16,26H,12-13,15H2,1H3.
What are the key properties of 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2-phenoxypropanoyl)-5-phenyl-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 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenoxypropanoyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).