1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one

C21H20N2O2 — CID 118476289

IUPAC1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(C2=NOC3(CCC3)C2)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C21H20N2O2/c1-3-20(24)17-10-15(18-6-5-14(2)13-22-18)9-16(11-17)19-12-21(25-23-19)7-4-8-21/h3,5-6,9-11,13H,1,4,7-8,12H2,2H3
InChIKeyLFMRGVKUFWILAK-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.47
Rot. Bonds4

About 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one

1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one (PubChem CID 118476289) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one
PubChem CID118476289
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(C2=NOC3(CCC3)C2)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C21H20N2O2/c1-3-20(24)17-10-15(18-6-5-14(2)13-22-18)9-16(11-17)19-12-21(25-23-19)7-4-8-21/h3,5-6,9-11,13H,1,4,7-8,12H2,2H3
InChIKeyLFMRGVKUFWILAK-UHFFFAOYSA-N
XLogP4.47
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one (CID 118476289) is 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one is C=CC(=O)c1cc(C2=NOC3(CCC3)C2)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one?
The InChIKey is LFMRGVKUFWILAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-20(24)17-10-15(18-6-5-14(2)13-22-18)9-16(11-17)19-12-21(25-23-19)7-4-8-21/h3,5-6,9-11,13H,1,4,7-8,12H2,2H3.
What are the key properties of 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one?
1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one has a molecular weight of 332.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-2-pyridinyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118476289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).