4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one

C17H19ClN2O3 — CID 171678571

IUPAC4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CC(=O)N1CCC12CCCC2
InChIInChI=1S/C17H19ClN2O3/c18-12-3-4-14-13(9-12)19(16(22)11-23-14)10-15(21)20-8-7-17(20)5-1-2-6-17/h3-4,9H,1-2,5-8,10-11H2
InChIKeyXGKVZOLLYAMRCT-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.61
Rot. Bonds2

About 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one

4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 171678571) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID171678571
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CC(=O)N1CCC12CCCC2
InChIInChI=1S/C17H19ClN2O3/c18-12-3-4-14-13(9-12)19(16(22)11-23-14)10-15(21)20-8-7-17(20)5-1-2-6-17/h3-4,9H,1-2,5-8,10-11H2
InChIKeyXGKVZOLLYAMRCT-UHFFFAOYSA-N
XLogP2.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 35430359
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 56799837
6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138999707
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
CID 65007512
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one (CID 171678571) is 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1CC(=O)N1CCC12CCCC2.
What is the InChIKey of 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is XGKVZOLLYAMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c18-12-3-4-14-13(9-12)19(16(22)11-23-14)10-15(21)20-8-7-17(20)5-1-2-6-17/h3-4,9H,1-2,5-8,10-11H2.
What are the key properties of 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 334.80 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 171678571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).