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

C22H23NO — CID 118442173

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C22H23NO/c1-17(2)8-7-13-22(24)23-16-20-11-4-3-9-18(20)14-15-19-10-5-6-12-21(19)23/h3-6,9-12,17H,7-8,13,16H2,1-2H3
InChIKeyLZEHGHMHRPFLQE-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.76
Rot. Bonds4

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

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one (PubChem CID 118442173) has the molecular formula C22H23NO and a molecular weight of 317.43 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-methylhexan-1-one.

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-methylhexan-1-one
PubChem CID118442173
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C22H23NO/c1-17(2)8-7-13-22(24)23-16-20-11-4-3-9-18(20)14-15-19-10-5-6-12-21(19)23/h3-6,9-12,17H,7-8,13,16H2,1-2H3
InChIKeyLZEHGHMHRPFLQE-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-methylhexan-1-one?
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-methylhexan-1-one (CID 118442173) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one.
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-methylhexan-1-one?
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-methylhexan-1-one is CC(C)CCCC(=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-methylhexan-1-one?
The InChIKey is LZEHGHMHRPFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-17(2)8-7-13-22(24)23-16-20-11-4-3-9-18(20)14-15-19-10-5-6-12-21(19)23/h3-6,9-12,17H,7-8,13,16H2,1-2H3.
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-methylhexan-1-one?
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one has a molecular weight of 317.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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-methylhexan-1-one is sourced from PubChem (CID 118442173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).