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

C16H19ClN4O3 — CID 120858873

IUPAC4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CCN3C(=O)COc4ccccc43)n2)CCC1
InChIInChI=1S/C16H18N4O3.ClH/c17-16(7-3-8-16)15-18-13(23-19-15)6-9-20-11-4-1-2-5-12(11)22-10-14(20)21;/h1-2,4-5H,3,6-10,17H2;1H
InChIKeyIRNPVWZXJJGRBC-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.80
Rot. Bonds4

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

4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120858873) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120858873
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CCN3C(=O)COc4ccccc43)n2)CCC1
InChIInChI=1S/C16H18N4O3.ClH/c17-16(7-3-8-16)15-18-13(23-19-15)6-9-20-11-4-1-2-5-12(11)22-10-14(20)21;/h1-2,4-5H,3,6-10,17H2;1H
InChIKeyIRNPVWZXJJGRBC-UHFFFAOYSA-N
XLogP1.80
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120853943
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120861813
4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 120852335
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2,5-dione;hydrochloride
CID 120851273
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
CID 120856171
1-[5-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860824
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one;hydrochloride
CID 120860401
1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858853
1-[5-[2-(benzimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852984
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one
CID 120852283
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
1-[5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860259

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride (CID 120858873) is 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride is Cl.NC1(c2noc(CCN3C(=O)COc4ccccc43)n2)CCC1.
What is the InChIKey of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is IRNPVWZXJJGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3.ClH/c17-16(7-3-8-16)15-18-13(23-19-15)6-9-20-11-4-1-2-5-12(11)22-10-14(20)21;/h1-2,4-5H,3,6-10,17H2;1H.
What are the key properties of 4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride?
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 350.81 g/mol, XLogP of 1.80, 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]-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120858873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).