4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one

C14H15N3O5 — CID 75451546

IUPAC4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCOCc1nn(CCN2C(=O)COc3ccccc32)c(=O)o1
InChIInChI=1S/C14H15N3O5/c1-20-8-12-15-17(14(19)22-12)7-6-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3
InChIKeyVAAGGWRZQDGITQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.41
Rot. Bonds5

About 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one

4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 75451546) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID75451546
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCOCc1nn(CCN2C(=O)COc3ccccc32)c(=O)o1
InChIInChI=1S/C14H15N3O5/c1-20-8-12-15-17(14(19)22-12)7-6-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3
InChIKeyVAAGGWRZQDGITQ-UHFFFAOYSA-N
XLogP0.41
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one
CID 65005781
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 24803652
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one (CID 75451546) is 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one is COCc1nn(CCN2C(=O)COc3ccccc32)c(=O)o1.
What is the InChIKey of 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is VAAGGWRZQDGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-20-8-12-15-17(14(19)22-12)7-6-16-10-4-2-3-5-11(10)21-9-13(16)18/h2-5H,6-9H2,1H3.
What are the key properties of 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 305.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(methoxymethyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 75451546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).