(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole

C23H26FN5O5 — CID 66628548

IUPAC(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole
SMILESFCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22FN5O.C4H4O4/c20-6-10-24-9-3-14-1-2-15(13-17(14)24)18-21-22-19(26-18)25-12-11-23-7-4-16(25)5-8-23;5-3(6)1-2-4(7)8/h1-3,9,13,16H,4-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyASYRKXXAAUBOLF-WLHGVMLRSA-N
MW471.49 g/mol
LogP2.66
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole

(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole (PubChem CID 66628548) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole
PubChem CID66628548
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Name(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole
SMILESFCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22FN5O.C4H4O4/c20-6-10-24-9-3-14-1-2-15(13-17(14)24)18-21-22-19(26-18)25-12-11-23-7-4-16(25)5-8-23;5-3(6)1-2-4(7)8/h1-3,9,13,16H,4-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyASYRKXXAAUBOLF-WLHGVMLRSA-N
XLogP2.66
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole?
The IUPAC name of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole (CID 66628548) is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole?
The canonical SMILES for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole is FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole?
The InChIKey is ASYRKXXAAUBOLF-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22FN5O.C4H4O4/c20-6-10-24-9-3-14-1-2-15(13-17(14)24)18-21-22-19(26-18)25-12-11-23-7-4-16(25)5-8-23;5-3(6)1-2-4(7)8/h1-3,9,13,16H,4-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole?
(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole has a molecular weight of 471.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 66628548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).