2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone

C18H18N2O3 — CID 126771622

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)N1CCOc2ccncc21
InChIInChI=1S/C18H18N2O3/c21-18(20-8-10-23-16-5-7-19-12-15(16)20)11-17-14-4-2-1-3-13(14)6-9-22-17/h1-5,7,12,17H,6,8-11H2
InChIKeyRMEXUCIWUJSPGS-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.51
Rot. Bonds2

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone (PubChem CID 126771622) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
PubChem CID126771622
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)N1CCOc2ccncc21
InChIInChI=1S/C18H18N2O3/c21-18(20-8-10-23-16-5-7-19-12-15(16)20)11-17-14-4-2-1-3-13(14)6-9-22-17/h1-5,7,12,17H,6,8-11H2
InChIKeyRMEXUCIWUJSPGS-UHFFFAOYSA-N
XLogP2.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone (CID 126771622) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone is O=C(CC1OCCc2ccccc21)N1CCOc2ccncc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone?
The InChIKey is RMEXUCIWUJSPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(20-8-10-23-16-5-7-19-12-15(16)20)11-17-14-4-2-1-3-13(14)6-9-22-17/h1-5,7,12,17H,6,8-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone has a molecular weight of 310.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone is sourced from PubChem (CID 126771622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).