6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C14H16ClN3O3 — CID 172895328

IUPAC6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCNC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)C1
InChIInChI=1S/C14H16ClN3O3/c1-16-10-5-17(6-10)13(19)7-18-11-4-9(15)2-3-12(11)21-8-14(18)20/h2-4,10,16H,5-8H2,1H3
InChIKeyAQDOGTNXPISQHL-UHFFFAOYSA-N
MW309.75 g/mol
LogP0.50
Rot. Bonds3

About 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 172895328) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID172895328
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCNC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)C1
InChIInChI=1S/C14H16ClN3O3/c1-16-10-5-17(6-10)13(19)7-18-11-4-9(15)2-3-12(11)21-8-14(18)20/h2-4,10,16H,5-8H2,1H3
InChIKeyAQDOGTNXPISQHL-UHFFFAOYSA-N
XLogP0.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 35430359
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 56799837
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
4-[2-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 74228135

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 172895328) is 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is CNC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)C1.
What is the InChIKey of 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is AQDOGTNXPISQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-16-10-5-17(6-10)13(19)7-18-11-4-9(15)2-3-12(11)21-8-14(18)20/h2-4,10,16H,5-8H2,1H3.
What are the key properties of 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 309.75 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 172895328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).