8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one

C16H18BrNO3 — CID 156876366

IUPAC8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one
SMILESCc1cc(Br)c2oc(N3C[C@@H](C)O[C@@H](C)C3)cc(=O)c2c1
InChIInChI=1S/C16H18BrNO3/c1-9-4-12-14(19)6-15(21-16(12)13(17)5-9)18-7-10(2)20-11(3)8-18/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyVKJRJSKTKFBZDM-PHIMTYICSA-N
MW352.23 g/mol
LogP3.48
Rot. Bonds1

About 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one

8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one (PubChem CID 156876366) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one.

Molecular Properties

Compound Name8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one
PubChem CID156876366
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one
SMILESCc1cc(Br)c2oc(N3C[C@@H](C)O[C@@H](C)C3)cc(=O)c2c1
InChIInChI=1S/C16H18BrNO3/c1-9-4-12-14(19)6-15(21-16(12)13(17)5-9)18-7-10(2)20-11(3)8-18/h4-6,10-11H,7-8H2,1-3H3/t10-,11+
InChIKeyVKJRJSKTKFBZDM-PHIMTYICSA-N
XLogP3.48
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one?
The IUPAC name of 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one (CID 156876366) is 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one.
What is the SMILES notation for 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one?
The canonical SMILES for 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one is Cc1cc(Br)c2oc(N3C[C@@H](C)O[C@@H](C)C3)cc(=O)c2c1.
What is the InChIKey of 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one?
The InChIKey is VKJRJSKTKFBZDM-PHIMTYICSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-9-4-12-14(19)6-15(21-16(12)13(17)5-9)18-7-10(2)20-11(3)8-18/h4-6,10-11H,7-8H2,1-3H3/t10-,11+.
What are the key properties of 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one?
8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one has a molecular weight of 352.23 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-methylchromen-4-one is sourced from PubChem (CID 156876366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).