1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione

C23H23NO2 — CID 146522722

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
SMILESCCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H23NO2/c1-3-17(2)22(25)14-15-23(26)24-16-20-10-5-4-8-18(20)12-13-19-9-6-7-11-21(19)24/h4-11,17H,3,14-16H2,1-2H3
InChIKeyNOTIEYOLCWVBHY-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.33
Rot. Bonds5

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione (PubChem CID 146522722) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione.

Molecular Properties

Compound Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
PubChem CID146522722
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
SMILESCCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H23NO2/c1-3-17(2)22(25)14-15-23(26)24-16-20-10-5-4-8-18(20)12-13-19-9-6-7-11-21(19)24/h4-11,17H,3,14-16H2,1-2H3
InChIKeyNOTIEYOLCWVBHY-UHFFFAOYSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione (CID 146522722) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione.
What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione is CCC(C)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
The InChIKey is NOTIEYOLCWVBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-3-17(2)22(25)14-15-23(26)24-16-20-10-5-4-8-18(20)12-13-19-9-6-7-11-21(19)24/h4-11,17H,3,14-16H2,1-2H3.
What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione?
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione has a molecular weight of 345.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione is sourced from PubChem (CID 146522722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).