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

C17H15ClN4O2 — CID 53183983

IUPAC11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-14-13(10-21)17(24)22-15(20-14)5-7-19-22/h1-5,7,19H,6,8-10H2
InChIKeySZMQCWMXGHNSGH-UHFFFAOYSA-N
MW342.79 g/mol
LogP1.80
Rot. Bonds2

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

11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183983) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183983
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-14-13(10-21)17(24)22-15(20-14)5-7-19-22/h1-5,7,19H,6,8-10H2
InChIKeySZMQCWMXGHNSGH-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 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183983) is 11-[2-(4-chlorophenyl)acetyl]-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-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(Cc1ccc(Cl)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is SZMQCWMXGHNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-12-3-1-11(2-4-12)9-16(23)21-8-6-14-13(10-21)17(24)22-15(20-14)5-7-19-22/h1-5,7,19H,6,8-10H2.
What are the key properties of 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-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 11-[2-(4-chlorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).