9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

C16H16N4O — CID 3842142

IUPAC9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3[nH]ncn3c(=O)c21
InChIInChI=1S/C16H16N4O/c1-3-16(2)8-10-6-4-5-7-11(10)13-12(16)14(21)20-9-17-19-15(20)18-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyWNWCIQOFQWBKNH-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.31
Rot. Bonds1

About 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one

9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (PubChem CID 3842142) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.

Molecular Properties

Compound Name9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
PubChem CID3842142
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3[nH]ncn3c(=O)c21
InChIInChI=1S/C16H16N4O/c1-3-16(2)8-10-6-4-5-7-11(10)13-12(16)14(21)20-9-17-19-15(20)18-13/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyWNWCIQOFQWBKNH-UHFFFAOYSA-N
XLogP2.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The IUPAC name of 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one (CID 3842142) is 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one.
What is the SMILES notation for 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The canonical SMILES for 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is CCC1(C)Cc2ccccc2-c2nc3[nH]ncn3c(=O)c21.
What is the InChIKey of 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
The InChIKey is WNWCIQOFQWBKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-3-16(2)8-10-6-4-5-7-11(10)13-12(16)14(21)20-9-17-19-15(20)18-13/h4-7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one?
9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one has a molecular weight of 280.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one is sourced from PubChem (CID 3842142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).