4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride

C16H18BrClN4O3 — CID 120856171

IUPAC4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)COc4cc(Br)ccc43)n2)CCCC1
InChIInChI=1S/C16H17BrN4O3.ClH/c17-10-3-4-11-12(7-10)23-9-14(22)21(11)8-13-19-15(20-24-13)16(18)5-1-2-6-16;/h3-4,7H,1-2,5-6,8-9,18H2;1H
InChIKeyQUQJKQQBFWGYNH-UHFFFAOYSA-N
MW429.70 g/mol
LogP2.91
Rot. Bonds3

About 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride

4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120856171) has the molecular formula C16H18BrClN4O3 and a molecular weight of 429.70 g/mol. Its IUPAC name is 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120856171
Molecular FormulaC16H18BrClN4O3
Molecular Weight429.70 g/mol
Exact Mass428.03
IUPAC Name4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CN3C(=O)COc4cc(Br)ccc43)n2)CCCC1
InChIInChI=1S/C16H17BrN4O3.ClH/c17-10-3-4-11-12(7-10)23-9-14(22)21(11)8-13-19-15(20-24-13)16(18)5-1-2-6-16;/h3-4,7H,1-2,5-6,8-9,18H2;1H
InChIKeyQUQJKQQBFWGYNH-UHFFFAOYSA-N
XLogP2.91
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1,4-benzoxazin-3-one;hydrochloride
CID 120858873
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
CID 120860417
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120861919
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one
CID 120852283
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 120864329
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 55892124
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850863
3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 120855737

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride (CID 120856171) is 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride is Cl.NC1(c2noc(CN3C(=O)COc4cc(Br)ccc43)n2)CCCC1.
What is the InChIKey of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is QUQJKQQBFWGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3.ClH/c17-10-3-4-11-12(7-10)23-9-14(22)21(11)8-13-19-15(20-24-13)16(18)5-1-2-6-16;/h3-4,7H,1-2,5-6,8-9,18H2;1H.
What are the key properties of 4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride?
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-7-bromo-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 429.70 g/mol, XLogP of 2.91, 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]-7-bromo-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120856171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).