3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one

C23H25NO5 — CID 170512016

IUPAC3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H25NO5/c1-14-10-19(20-13-27-17-8-4-5-9-18(17)28-20)29-23(26)21(14)22(25)24-11-15-6-2-3-7-16(15)12-24/h4-5,8-10,15-16,20H,2-3,6-7,11-13H2,1H3/t15-,16+,20?
InChIKeyOAOATMFZXODMKE-NYTJIUQPSA-N
MW395.46 g/mol
LogP3.72
Rot. Bonds2

About 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one

3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one (PubChem CID 170512016) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
PubChem CID170512016
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H25NO5/c1-14-10-19(20-13-27-17-8-4-5-9-18(17)28-20)29-23(26)21(14)22(25)24-11-15-6-2-3-7-16(15)12-24/h4-5,8-10,15-16,20H,2-3,6-7,11-13H2,1H3/t15-,16+,20?
InChIKeyOAOATMFZXODMKE-NYTJIUQPSA-N
XLogP3.72
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one with MolForge

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
CID 170502441
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-(4-oxo-1H-pyridin-2-yl)pyran-3-carboxamide
CID 171387221
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide
CID 170509972
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide
CID 169416816
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-4-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 171388473
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-6-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 170508605
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 170509110
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1-(1,3-benzodioxol-5-yl)-4-methylpyridin-2-one
CID 172658823
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one
CID 86778555
3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
CID 170505702
6-cyclobutyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-methylpyran-2-one
CID 170509556

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one?
The IUPAC name of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one (CID 170512016) is 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one.
What is the SMILES notation for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one?
The canonical SMILES for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one is Cc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one?
The InChIKey is OAOATMFZXODMKE-NYTJIUQPSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-10-19(20-13-27-17-8-4-5-9-18(17)28-20)29-23(26)21(14)22(25)24-11-15-6-2-3-7-16(15)12-24/h4-5,8-10,15-16,20H,2-3,6-7,11-13H2,1H3/t15-,16+,20?.
What are the key properties of 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one?
3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one has a molecular weight of 395.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one is sourced from PubChem (CID 170512016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).