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

C15H14FN3O3 — CID 135474310

IUPAC3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cccc(F)c2)c1O
InChIInChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-3-2-4-12(16)5-10/h2-7,20-21H,8H2,1H3,(H,19,22)/b18-7+
InChIKeyVLZPGNKEAITVCX-CNHKJKLMSA-N
MW303.29 g/mol
LogP1.49
Rot. Bonds4

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

3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135474310) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135474310
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cccc(F)c2)c1O
InChIInChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-3-2-4-12(16)5-10/h2-7,20-21H,8H2,1H3,(H,19,22)/b18-7+
InChIKeyVLZPGNKEAITVCX-CNHKJKLMSA-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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Related Compounds

Pyridoxal isonicotinoyl hydrazone, (E)-
CID 135409539
2-(4-benzylpiperazin-1-yl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]acetamide
CID 136244477
Pyridoxal Isonicotinoyl Hydrazone
CID 4818
5-Bromo-2-hydroxy-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-YL]methylidene]benzohydrazide
CID 135439764
2-bromo-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135464230
4-hydroxy-N'-{(1E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylene}benzohydrazide
CID 135497933
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-methylquinoline-4-carboxamide
CID 135735428
[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate
CID 135942108
Pyridoxal 4-methoxybenzoyl hydrazone
CID 135439721
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135519961
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135679663
2-hydroxy-N'-[1-(2-pyridinyl)ethylidene]benzohydrazide
CID 9563471

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135474310) is 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(F)c2)c1O.
What is the InChIKey of 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is VLZPGNKEAITVCX-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-3-2-4-12(16)5-10/h2-7,20-21H,8H2,1H3,(H,19,22)/b18-7+.
What are the key properties of 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
3-fluoro-N-[(E)-[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 3-fluoro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135474310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).