11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C17H16N6O — CID 56921869

IUPAC11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccc3n2n1
InChIInChI=1S/C17H16N6O/c1-4-14-18-17-20-19-15-13(23(17)21-14)7-8-22(16(15)24)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyXFAWOOJTTKABAU-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.00
Rot. Bonds2

About 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56921869) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56921869
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccc3n2n1
InChIInChI=1S/C17H16N6O/c1-4-14-18-17-20-19-15-13(23(17)21-14)7-8-22(16(15)24)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3
InChIKeyXFAWOOJTTKABAU-UHFFFAOYSA-N
XLogP2.00
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56921869) is 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccc3n2n1.
What is the InChIKey of 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XFAWOOJTTKABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-4-14-18-17-20-19-15-13(23(17)21-14)7-8-22(16(15)24)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3.
What are the key properties of 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 320.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylphenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56921869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).