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

C17H15ClN4O2 — CID 87052424

IUPAC12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-13-14(10-21)20-15-5-7-19-22(15)17(13)24/h1-5,7,19H,6,8-10H2
InChIKeyXZUMPHPNZXQRAC-UHFFFAOYSA-N
MW342.79 g/mol
LogP1.80
Rot. Bonds2

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

12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052424) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052424
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-13-14(10-21)20-15-5-7-19-22(15)17(13)24/h1-5,7,19H,6,8-10H2
InChIKeyXZUMPHPNZXQRAC-UHFFFAOYSA-N
XLogP1.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052424) is 12-[2-(4-chlorophenyl)acetyl]-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-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(Cc1ccc(Cl)cc1)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is XZUMPHPNZXQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-13-14(10-21)20-15-5-7-19-22(15)17(13)24/h1-5,7,19H,6,8-10H2.
What are the key properties of 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 342.79 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-chlorophenyl)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).