3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one

C16H17NO4 — CID 172882133

IUPAC3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
SMILESCC1CN(C(=O)c2cc3ccccc3c(=O)o2)CC(C)O1
InChIInChI=1S/C16H17NO4/c1-10-8-17(9-11(2)20-10)15(18)14-7-12-5-3-4-6-13(12)16(19)21-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZBICOYAQZDGNSE-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.04
Rot. Bonds1

About 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one

3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one (PubChem CID 172882133) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
PubChem CID172882133
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
SMILESCC1CN(C(=O)c2cc3ccccc3c(=O)o2)CC(C)O1
InChIInChI=1S/C16H17NO4/c1-10-8-17(9-11(2)20-10)15(18)14-7-12-5-3-4-6-13(12)16(19)21-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZBICOYAQZDGNSE-UHFFFAOYSA-N
XLogP2.04
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
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3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
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methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-naphthalen-1-ylmethanone
CID 102934601
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
CID 136539492
2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
CID 96512747
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 102938388

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one?
The IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one (CID 172882133) is 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one.
What is the SMILES notation for 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one?
The canonical SMILES for 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one is CC1CN(C(=O)c2cc3ccccc3c(=O)o2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one?
The InChIKey is ZBICOYAQZDGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-8-17(9-11(2)20-10)15(18)14-7-12-5-3-4-6-13(12)16(19)21-14/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one?
3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one has a molecular weight of 287.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one is sourced from PubChem (CID 172882133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).