5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine

C19H19F2N3O4 — CID 126827082

IUPAC5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
SMILESCOc1cc(-c2noc(CN3CCCc4occc4C3)n2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O4/c1-25-16-9-12(4-5-15(16)27-19(20)21)18-22-17(28-23-18)11-24-7-2-3-14-13(10-24)6-8-26-14/h4-6,8-9,19H,2-3,7,10-11H2,1H3
InChIKeyBXULCBLRPXVQNI-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.89
Rot. Bonds6

About 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine

5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine (PubChem CID 126827082) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine.

Molecular Properties

Compound Name5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
PubChem CID126827082
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
SMILESCOc1cc(-c2noc(CN3CCCc4occc4C3)n2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O4/c1-25-16-9-12(4-5-15(16)27-19(20)21)18-22-17(28-23-18)11-24-7-2-3-14-13(10-24)6-8-26-14/h4-6,8-9,19H,2-3,7,10-11H2,1H3
InChIKeyBXULCBLRPXVQNI-UHFFFAOYSA-N
XLogP3.89
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine with MolForge

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Related Compounds

1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 55445343
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine?
The IUPAC name of 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine (CID 126827082) is 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine.
What is the SMILES notation for 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine?
The canonical SMILES for 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine is COc1cc(-c2noc(CN3CCCc4occc4C3)n2)ccc1OC(F)F.
What is the InChIKey of 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine?
The InChIKey is BXULCBLRPXVQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-25-16-9-12(4-5-15(16)27-19(20)21)18-22-17(28-23-18)11-24-7-2-3-14-13(10-24)6-8-26-14/h4-6,8-9,19H,2-3,7,10-11H2,1H3.
What are the key properties of 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine?
5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine has a molecular weight of 391.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine is sourced from PubChem (CID 126827082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).