1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone

C18H15N3O — CID 14639457

IUPAC1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone
SMILESCC(=O)N1Cc2c3cccccc-3nc2Nc2ccccc21
InChIInChI=1S/C18H15N3O/c1-12(22)21-11-14-13-7-3-2-4-8-15(13)19-18(14)20-16-9-5-6-10-17(16)21/h2-10H,11H2,1H3,(H,19,20)
InChIKeyCXJJZRHCBGGCPC-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.80
Rot. Bonds

About 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone

1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone (PubChem CID 14639457) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone.

Molecular Properties

Compound Name1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone
PubChem CID14639457
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone
SMILESCC(=O)N1Cc2c3cccccc-3nc2Nc2ccccc21
InChIInChI=1S/C18H15N3O/c1-12(22)21-11-14-13-7-3-2-4-8-15(13)19-18(14)20-16-9-5-6-10-17(16)21/h2-10H,11H2,1H3,(H,19,20)
InChIKeyCXJJZRHCBGGCPC-UHFFFAOYSA-N
XLogP3.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone?
The IUPAC name of 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone (CID 14639457) is 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone.
What is the SMILES notation for 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone?
The canonical SMILES for 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone is CC(=O)N1Cc2c3cccccc-3nc2Nc2ccccc21.
What is the InChIKey of 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone?
The InChIKey is CXJJZRHCBGGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-12(22)21-11-14-13-7-3-2-4-8-15(13)19-18(14)20-16-9-5-6-10-17(16)21/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone?
1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone has a molecular weight of 289.34 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone is sourced from PubChem (CID 14639457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).