[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone

C19H19N3O4 — CID 124806752

IUPAC[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
SMILESCc1noc([C@]23CCO[C@H]2CCN(C(=O)c2cc4ccccc4o2)C3)n1
InChIInChI=1S/C19H19N3O4/c1-12-20-18(26-21-12)19-7-9-24-16(19)6-8-22(11-19)17(23)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,16H,6-9,11H2,1H3/t16-,19-/m0/s1
InChIKeyGRYZERUFSJUDDZ-LPHOPBHVSA-N
MW353.38 g/mol
LogP2.70
Rot. Bonds2

About [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone

[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone (PubChem CID 124806752) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
PubChem CID124806752
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
SMILESCc1noc([C@]23CCO[C@H]2CCN(C(=O)c2cc4ccccc4o2)C3)n1
InChIInChI=1S/C19H19N3O4/c1-12-20-18(26-21-12)19-7-9-24-16(19)6-8-22(11-19)17(23)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,16H,6-9,11H2,1H3/t16-,19-/m0/s1
InChIKeyGRYZERUFSJUDDZ-LPHOPBHVSA-N
XLogP2.70
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

[(3aR,7aR)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone
CID 97362839
[(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97362754
(3aS,7aS)-5-ethylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124811319
(3aR,7aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(oxan-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127023861
(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propylsulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124805939
[(3aS,7aS)-3a-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124810057
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
1-benzofuran-2-yl-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 56818170
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
1-benzofuran-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208517
1-benzofuran-2-yl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683163

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone?
The IUPAC name of [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone (CID 124806752) is [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone is Cc1noc([C@]23CCO[C@H]2CCN(C(=O)c2cc4ccccc4o2)C3)n1.
What is the InChIKey of [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone?
The InChIKey is GRYZERUFSJUDDZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-20-18(26-21-12)19-7-9-24-16(19)6-8-22(11-19)17(23)15-10-13-4-2-3-5-14(13)25-15/h2-5,10,16H,6-9,11H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone?
[(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone has a molecular weight of 353.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1-benzofuran-2-yl)methanone is sourced from PubChem (CID 124806752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).