2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole

C14H18FN5O — CID 66575408

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole
SMILES[18F]Cn1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C14H18FN5O/c15-10-19-5-1-2-12(19)13-16-17-14(21-13)20-9-8-18-6-3-11(20)4-7-18/h1-2,5,11H,3-4,6-10H2/i15-1
InChIKeyKOYXKFSZJDEMSZ-HUYCHCPVSA-N
MW290.33 g/mol
LogP1.75
Rot. Bonds3

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole (PubChem CID 66575408) has the molecular formula C14H18FN5O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole
PubChem CID66575408
Molecular FormulaC14H18FN5O
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole
SMILES[18F]Cn1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C14H18FN5O/c15-10-19-5-1-2-12(19)13-16-17-14(21-13)20-9-8-18-6-3-11(20)4-7-18/h1-2,5,11H,3-4,6-10H2/i15-1
InChIKeyKOYXKFSZJDEMSZ-HUYCHCPVSA-N
XLogP1.75
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739
2-(4-bromophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole;hydrochloride
CID 67281212
2-(5-bromofuran-2-yl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 23624273
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-indolizin-2-yl-1,3,4-oxadiazole
CID 21100095
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-quinolin-2-yl-1,3,4-oxadiazole
CID 21100103
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135516669
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole
CID 10332869
(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
(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 161249063
3-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]-10H-phenoxazine
CID 21100119
2-[6-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]indol-1-yl]ethyl 4-methylbenzenesulfonate
CID 132514496
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole
CID 22495793

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole (CID 66575408) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole is [18F]Cn1cccc1-c1nnc(N2CCN3CCC2CC3)o1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole?
The InChIKey is KOYXKFSZJDEMSZ-HUYCHCPVSA-N. The full InChI is InChI=1S/C14H18FN5O/c15-10-19-5-1-2-12(19)13-16-17-14(21-13)20-9-8-18-6-3-11(20)4-7-18/h1-2,5,11H,3-4,6-10H2/i15-1.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole has a molecular weight of 290.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 66575408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).