4-(3-Fluoro-7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yloxy)-butyraldehyde

HCID 21073340

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=CCCCOc1nc2c(cc1F)CCC(=O)N2
InChIKey: VDULFZXTRFTQSY-UHFFFAOYSA-N
Molecular formula: C12H13FN2O3
Average molar mass: 252.24 g/mol
Monoisotopic mass: 252.09102044

Names & identifiers

Preferred name: 4-(3-Fluoro-7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yloxy)-butyraldehyde
IUPAC: 4-[(3-fluoro-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-2-yl)oxy]butanal

Names & synonyms

SCHEMBL5370941VDULFZXTRFTQSY-UHFFFAOYSA-N4-(3-fluoro-7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yloxy)-butyraldehyde

Database identifiers

PubChem CID: 21073340

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 314

Related reactions

10 records

New reaction record

HRID 294087As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 817254As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1136750As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1220081As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1373603As reactantuspto-grants-2007_01

HRID 1373604As reactantuspto-grants-2007_01

HRID 1373605As reactantuspto-grants-2007_01

HRID 1373655As reactantuspto-grants-2007_01

Compound notes

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