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

C19H19ClN4O2 — CID 53184085

IUPAC5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H19ClN4O2/c1-11(2)18(25)23-8-7-15-13(10-23)19(26)24-17(21-15)9-16(22-24)12-5-3-4-6-14(12)20/h3-6,9,11,22H,7-8,10H2,1-2H3
InChIKeyJDMKGHRKXFXDPG-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.88
Rot. Bonds2

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

5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184085) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184085
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H19ClN4O2/c1-11(2)18(25)23-8-7-15-13(10-23)19(26)24-17(21-15)9-16(22-24)12-5-3-4-6-14(12)20/h3-6,9,11,22H,7-8,10H2,1-2H3
InChIKeyJDMKGHRKXFXDPG-UHFFFAOYSA-N
XLogP2.88
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184085) is 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)C(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JDMKGHRKXFXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-11(2)18(25)23-8-7-15-13(10-23)19(26)24-17(21-15)9-16(22-24)12-5-3-4-6-14(12)20/h3-6,9,11,22H,7-8,10H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 370.84 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).