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

C16H19ClN4O3 — CID 120853943

IUPAC4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)COc4ccccc43)n2)CCCC1
InChIInChI=1S/C16H18N4O3.ClH/c17-16(7-3-4-8-16)15-18-13(23-19-15)9-20-11-5-1-2-6-12(11)22-10-14(20)21;/h1-2,5-6H,3-4,7-10,17H2;1H
InChIKeyNQVDRFUHMKFLOD-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.14
Rot. Bonds3

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

4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120853943) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120853943
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)COc4ccccc43)n2)CCCC1
InChIInChI=1S/C16H18N4O3.ClH/c17-16(7-3-4-8-16)15-18-13(23-19-15)9-20-11-5-1-2-6-12(11)22-10-14(20)21;/h1-2,5-6H,3-4,7-10,17H2;1H
InChIKeyNQVDRFUHMKFLOD-UHFFFAOYSA-N
XLogP2.14
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120858873
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
CID 120856171
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120861813
1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
1-[5-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852688
4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 120852335
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120861919
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 120864329
4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53009506

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride (CID 120853943) is 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride is Cl.NC1(c2noc(CN3C(=O)COc4ccccc43)n2)CCCC1.
What is the InChIKey of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is NQVDRFUHMKFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3.ClH/c17-16(7-3-4-8-16)15-18-13(23-19-15)9-20-11-5-1-2-6-12(11)22-10-14(20)21;/h1-2,5-6H,3-4,7-10,17H2;1H.
What are the key properties of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride?
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 350.81 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120853943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).