5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H15N3O5 — CID 90919418

IUPAC5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=CC(CC2CCCCc3noc(=O)n32)ON1
InChIInChI=1S/C12H15N3O5/c16-11(17)9-6-8(19-13-9)5-7-3-1-2-4-10-14-20-12(18)15(7)10/h6-8,13H,1-5H2,(H,16,17)
InChIKeyBPYARXFLCIBJNK-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.37
Rot. Bonds3

About 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 90919418) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID90919418
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=CC(CC2CCCCc3noc(=O)n32)ON1
InChIInChI=1S/C12H15N3O5/c16-11(17)9-6-8(19-13-9)5-7-3-1-2-4-10-14-20-12(18)15(7)10/h6-8,13H,1-5H2,(H,16,17)
InChIKeyBPYARXFLCIBJNK-UHFFFAOYSA-N
XLogP0.37
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
CID 59922998
methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
CID 22901421
methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
CID 23500518
ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
CID 91424748
N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
CID 22901439
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 59923010
5-[(2-ethylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397898
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
5-[(2-propylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 83056535
N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 146134712

Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 90919418) is 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=CC(CC2CCCCc3noc(=O)n32)ON1.
What is the InChIKey of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BPYARXFLCIBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-11(17)9-6-8(19-13-9)5-7-3-1-2-4-10-14-20-12(18)15(7)10/h6-8,13H,1-5H2,(H,16,17).
What are the key properties of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 90919418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).