1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

C20H22N2O6 — CID 95201624

IUPAC1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C20H22N2O6/c23-19(11-24-10-14-2-1-7-25-14)22-6-5-16-15(9-22)20(21-28-16)13-3-4-17-18(8-13)27-12-26-17/h3-4,8,14H,1-2,5-7,9-12H2/t14-/m0/s1
InChIKeyCNLQELMTSPRLFS-AWEZNQCLSA-N
MW386.40 g/mol
LogP2.15
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (PubChem CID 95201624) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
PubChem CID95201624
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C20H22N2O6/c23-19(11-24-10-14-2-1-7-25-14)22-6-5-16-15(9-22)20(21-28-16)13-3-4-17-18(8-13)27-12-26-17/h3-4,8,14H,1-2,5-7,9-12H2/t14-/m0/s1
InChIKeyCNLQELMTSPRLFS-AWEZNQCLSA-N
XLogP2.15
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone with MolForge

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
CID 25374169
1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 125154757
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
CID 154566913
3-(1,3-benzodioxol-5-yl)-5-(1-methylsulfanylpropan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 45205012
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 25482236
2-(oxan-2-ylmethoxy)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 72888083
1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95290908
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124757689
1-[4-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]piperidin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
CID 110263919
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 20906173
1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone
CID 29151035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (CID 95201624) is 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is O=C(COC[C@@H]1CCCO1)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The InChIKey is CNLQELMTSPRLFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-19(11-24-10-14-2-1-7-25-14)22-6-5-16-15(9-22)20(21-28-16)13-3-4-17-18(8-13)27-12-26-17/h3-4,8,14H,1-2,5-7,9-12H2/t14-/m0/s1.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone has a molecular weight of 386.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is sourced from PubChem (CID 95201624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).