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

C21H22N6O3 — CID 52950527

IUPAC6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC/C(Cc1ncccn1)=N\OC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C21H22N6O3/c1-14(9-18-22-7-2-8-23-18)26-30-17-12-27(13-17)20(29)6-3-15-10-16-4-5-19(28)25-21(16)24-11-15/h2-3,6-8,10-11,17H,4-5,9,12-13H2,1H3,(H,24,25,28)/b6-3+,26-14+
InChIKeyGQMLYNXCQKUYTD-MFZKSGLQSA-N
MW406.45 g/mol
LogP1.62
Rot. Bonds6

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

6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950527) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950527
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC/C(Cc1ncccn1)=N\OC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C21H22N6O3/c1-14(9-18-22-7-2-8-23-18)26-30-17-12-27(13-17)20(29)6-3-15-10-16-4-5-19(28)25-21(16)24-11-15/h2-3,6-8,10-11,17H,4-5,9,12-13H2,1H3,(H,24,25,28)/b6-3+,26-14+
InChIKeyGQMLYNXCQKUYTD-MFZKSGLQSA-N
XLogP1.62
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950527) is 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-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-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C/C(Cc1ncccn1)=N\OC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is GQMLYNXCQKUYTD-MFZKSGLQSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14(9-18-22-7-2-8-23-18)26-30-17-12-27(13-17)20(29)6-3-15-10-16-4-5-19(28)25-21(16)24-11-15/h2-3,6-8,10-11,17H,4-5,9,12-13H2,1H3,(H,24,25,28)/b6-3+,26-14+.
What are the key properties of 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 406.45 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-[3-[(E)-1-pyrimidin-2-ylpropan-2-ylideneamino]oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).