6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C20H19N3O3 — CID 52950438

IUPAC6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC(Oc4ccccc4)C3)cnc2N1
InChIInChI=1S/C20H19N3O3/c24-18-8-7-15-10-14(11-21-20(15)22-18)6-9-19(25)23-12-17(13-23)26-16-4-2-1-3-5-16/h1-6,9-11,17H,7-8,12-13H2,(H,21,22,24)/b9-6+
InChIKeyXLPKMGVYSWAPAJ-RMKNXTFCSA-N
MW349.39 g/mol
LogP2.27
Rot. Bonds4

About 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950438) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950438
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC(Oc4ccccc4)C3)cnc2N1
InChIInChI=1S/C20H19N3O3/c24-18-8-7-15-10-14(11-21-20(15)22-18)6-9-19(25)23-12-17(13-23)26-16-4-2-1-3-5-16/h1-6,9-11,17H,7-8,12-13H2,(H,21,22,24)/b9-6+
InChIKeyXLPKMGVYSWAPAJ-RMKNXTFCSA-N
XLogP2.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950438) is 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CC(Oc4ccccc4)C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is XLPKMGVYSWAPAJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18-8-7-15-10-14(11-21-20(15)22-18)6-9-19(25)23-12-17(13-23)26-16-4-2-1-3-5-16/h1-6,9-11,17H,7-8,12-13H2,(H,21,22,24)/b9-6+.
What are the key properties of 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 349.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).