4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

C17H21ClN4O3 — CID 120861813

IUPAC4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCc2nc(C3(N)CCC3)no2)C1=O.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-11-15(22)21(12-5-2-3-6-13(12)23-11)10-7-14-19-16(20-24-14)17(18)8-4-9-17;/h2-3,5-6,11H,4,7-10,18H2,1H3;1H
InChIKeyVKQGBYXLTVSSGZ-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120861813) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120861813
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCc2nc(C3(N)CCC3)no2)C1=O.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-11-15(22)21(12-5-2-3-6-13(12)23-11)10-7-14-19-16(20-24-14)17(18)8-4-9-17;/h2-3,5-6,11H,4,7-10,18H2,1H3;1H
InChIKeyVKQGBYXLTVSSGZ-UHFFFAOYSA-N
XLogP2.19
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (CID 120861813) is 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is CC1Oc2ccccc2N(CCc2nc(C3(N)CCC3)no2)C1=O.Cl.
What is the InChIKey of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is VKQGBYXLTVSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.ClH/c1-11-15(22)21(12-5-2-3-6-13(12)23-11)10-7-14-19-16(20-24-14)17(18)8-4-9-17;/h2-3,5-6,11H,4,7-10,18H2,1H3;1H.
What are the key properties of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120861813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).