11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H19ClN4O3 — CID 53184052

IUPAC11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1cccc(Cl)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H19ClN4O3/c24-16-7-4-8-17(11-16)31-14-22(29)27-10-9-19-18(13-27)23(30)28-21(25-19)12-20(26-28)15-5-2-1-3-6-15/h1-8,11-12,26H,9-10,13-14H2
InChIKeyMCPUQZZOJLNUIZ-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.31
Rot. Bonds4

About 11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184052) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 11-[2-(3-chlorophenoxy)acetyl]-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-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184052
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(COc1cccc(Cl)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H19ClN4O3/c24-16-7-4-8-17(11-16)31-14-22(29)27-10-9-19-18(13-27)23(30)28-21(25-19)12-20(26-28)15-5-2-1-3-6-15/h1-8,11-12,26H,9-10,13-14H2
InChIKeyMCPUQZZOJLNUIZ-UHFFFAOYSA-N
XLogP3.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-chlorophenoxy)acetyl]-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-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184052) is 11-[2-(3-chlorophenoxy)acetyl]-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-(3-chlorophenoxy)acetyl]-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-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(COc1cccc(Cl)c1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MCPUQZZOJLNUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-16-7-4-8-17(11-16)31-14-22(29)27-10-9-19-18(13-27)23(30)28-21(25-19)12-20(26-28)15-5-2-1-3-6-15/h1-8,11-12,26H,9-10,13-14H2.
What are the key properties of 11-[2-(3-chlorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(3-chlorophenoxy)acetyl]-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 434.88 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-chlorophenoxy)acetyl]-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 53184052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).