3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one

C19H19NO2 — CID 163971764

IUPAC3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
SMILESC#CC1=C(N2CCC3(CC2)COC3)c2ccccc2CC1=O
InChIInChI=1S/C19H19NO2/c1-2-15-17(21)11-14-5-3-4-6-16(14)18(15)20-9-7-19(8-10-20)12-22-13-19/h1,3-6H,7-13H2
InChIKeyZHNBNTLAJDFXMT-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.27
Rot. Bonds1

About 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one

3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one (PubChem CID 163971764) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one.

Molecular Properties

Compound Name3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
PubChem CID163971764
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
SMILESC#CC1=C(N2CCC3(CC2)COC3)c2ccccc2CC1=O
InChIInChI=1S/C19H19NO2/c1-2-15-17(21)11-14-5-3-4-6-16(14)18(15)20-9-7-19(8-10-20)12-22-13-19/h1,3-6H,7-13H2
InChIKeyZHNBNTLAJDFXMT-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one?
The IUPAC name of 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one (CID 163971764) is 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one.
What is the SMILES notation for 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one?
The canonical SMILES for 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one is C#CC1=C(N2CCC3(CC2)COC3)c2ccccc2CC1=O.
What is the InChIKey of 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one?
The InChIKey is ZHNBNTLAJDFXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-15-17(21)11-14-5-3-4-6-16(14)18(15)20-9-7-19(8-10-20)12-22-13-19/h1,3-6H,7-13H2.
What are the key properties of 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one?
3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one has a molecular weight of 293.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one is sourced from PubChem (CID 163971764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).