1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

C21H20FN3O4 — CID 122119935

IUPAC1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC(C)CC(C(=O)O)C3)c12
InChIInChI=1S/C21H20FN3O4/c1-11-7-14(21(27)28)10-25(9-11)20(26)16-8-17(13-3-5-15(22)6-4-13)23-19-18(16)12(2)24-29-19/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,27,28)
InChIKeyIHUMHZWAXJMZMR-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.52
Rot. Bonds3

About 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119935) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119935
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC(C)CC(C(=O)O)C3)c12
InChIInChI=1S/C21H20FN3O4/c1-11-7-14(21(27)28)10-25(9-11)20(26)16-8-17(13-3-5-15(22)6-4-13)23-19-18(16)12(2)24-29-19/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,27,28)
InChIKeyIHUMHZWAXJMZMR-UHFFFAOYSA-N
XLogP3.52
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112509
(2-oxo-2-piperidin-1-ylethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681866
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112836515
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30702624
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119414802
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 37129974
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122119935) is 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CC(C)CC(C(=O)O)C3)c12.
What is the InChIKey of 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IHUMHZWAXJMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-11-7-14(21(27)28)10-25(9-11)20(26)16-8-17(13-3-5-15(22)6-4-13)23-19-18(16)12(2)24-29-19/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,27,28).
What are the key properties of 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).