4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H20IN3O3 — CID 70159191

IUPAC4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESC[C@]1(I)[C@H](NC(=O)c2ccc(Oc3cc(C#N)co3)cc2)C2CCN1CC2
InChIInChI=1S/C20H20IN3O3/c1-20(21)18(14-6-8-24(20)9-7-14)23-19(25)15-2-4-16(5-3-15)27-17-10-13(11-22)12-26-17/h2-5,10,12,14,18H,6-9H2,1H3,(H,23,25)/t18-,20-/m1/s1
InChIKeyITCKXBKIOARKAM-UYAOXDASSA-N
MW477.30 g/mol
LogP3.92
Rot. Bonds4

About 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 70159191) has the molecular formula C20H20IN3O3 and a molecular weight of 477.30 g/mol. Its IUPAC name is 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID70159191
Molecular FormulaC20H20IN3O3
Molecular Weight477.30 g/mol
Exact Mass477.05
IUPAC Name4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESC[C@]1(I)[C@H](NC(=O)c2ccc(Oc3cc(C#N)co3)cc2)C2CCN1CC2
InChIInChI=1S/C20H20IN3O3/c1-20(21)18(14-6-8-24(20)9-7-14)23-19(25)15-2-4-16(5-3-15)27-17-10-13(11-22)12-26-17/h2-5,10,12,14,18H,6-9H2,1H3,(H,23,25)/t18-,20-/m1/s1
InChIKeyITCKXBKIOARKAM-UYAOXDASSA-N
XLogP3.92
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-cyanofuran-2-yl)oxybenzamide
CID 18383842
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-(4-methylfuran-2-yl)oxybenzamide
CID 22573755
4-[(2-cyano-1,3-thiazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383246
3,5-bis(4-cyanophenoxy)-N-(1-propylpiperidin-4-yl)benzamide
CID 91557518
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(5-methylfuran-2-yl)oxybenzamide
CID 22573289
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
4-[(5-cyano-1,3-oxazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383958
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383743
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 70159191) is 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is C[C@]1(I)[C@H](NC(=O)c2ccc(Oc3cc(C#N)co3)cc2)C2CCN1CC2.
What is the InChIKey of 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is ITCKXBKIOARKAM-UYAOXDASSA-N. The full InChI is InChI=1S/C20H20IN3O3/c1-20(21)18(14-6-8-24(20)9-7-14)23-19(25)15-2-4-16(5-3-15)27-17-10-13(11-22)12-26-17/h2-5,10,12,14,18H,6-9H2,1H3,(H,23,25)/t18-,20-/m1/s1.
What are the key properties of 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 477.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanofuran-2-yl)oxy-N-[(2S,3R)-2-iodo-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 70159191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).