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

C19H14FNO2 — CID 153489405

IUPAC4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride
SMILESO=C(F)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C19H14FNO2/c20-18(22)11-12-19(23)21-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)21/h1-8H,11-13H2
InChIKeyKUBVDXGRALCITD-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.21
Rot. Bonds3

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

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride (PubChem CID 153489405) has the molecular formula C19H14FNO2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride.

Molecular Properties

Compound Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride
PubChem CID153489405
Molecular FormulaC19H14FNO2
Molecular Weight307.32 g/mol
Exact Mass307.10
IUPAC Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride
SMILESO=C(F)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C19H14FNO2/c20-18(22)11-12-19(23)21-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)21/h1-8H,11-13H2
InChIKeyKUBVDXGRALCITD-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride?
The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride (CID 153489405) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride.
What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride?
The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride is O=C(F)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride?
The InChIKey is KUBVDXGRALCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO2/c20-18(22)11-12-19(23)21-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)21/h1-8H,11-13H2.
What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride?
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride has a molecular weight of 307.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl fluoride is sourced from PubChem (CID 153489405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).