4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C15H14FN3O3 — CID 2654600

IUPAC4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-2-4-12(16)5-3-10/h2-7,20-21H,8H2,1H3,(H,19,22)
InChIKeyVIFXOIYWFXIJTF-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.49
Rot. Bonds4

About 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 2654600) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID2654600
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-2-4-12(16)5-3-10/h2-7,20-21H,8H2,1H3,(H,19,22)
InChIKeyVIFXOIYWFXIJTF-UHFFFAOYSA-N
XLogP1.49
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 2654600) is 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(C=NNC(=O)c2ccc(F)cc2)c1O.
What is the InChIKey of 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is VIFXOIYWFXIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-2-4-12(16)5-3-10/h2-7,20-21H,8H2,1H3,(H,19,22).
What are the key properties of 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 303.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 2654600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).