2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one

C20H18INO2 — CID 57439842

IUPAC2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one
SMILESO=C1c2cc(I)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C20H18INO2/c21-13-1-3-15-16-4-2-14(10-18(16)20(23)17(15)9-13)24-19-11-22-7-5-12(19)6-8-22/h1-4,9-10,12,19H,5-8,11H2/t19-/m0/s1
InChIKeyRSMYAWRMYPHDGL-IBGZPJMESA-N
MW431.27 g/mol
LogP3.98
Rot. Bonds2

About 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one (PubChem CID 57439842) has the molecular formula C20H18INO2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one.

Molecular Properties

Compound Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one
PubChem CID57439842
Molecular FormulaC20H18INO2
Molecular Weight431.27 g/mol
Exact Mass431.04
IUPAC Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one
SMILESO=C1c2cc(I)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C20H18INO2/c21-13-1-3-15-16-4-2-14(10-18(16)20(23)17(15)9-13)24-19-11-22-7-5-12(19)6-8-22/h1-4,9-10,12,19H,5-8,11H2/t19-/m0/s1
InChIKeyRSMYAWRMYPHDGL-IBGZPJMESA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one
CID 11461396
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
2,7-bis[[(3S)-1-methylpyrrolidin-3-yl]oxy]fluoren-9-one
CID 11406297
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
CID 130370318
(3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol
CID 159636731
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid
CID 87293138
2-[(3S)-1-methylpyrrolidin-3-yl]oxyfluoren-9-one
CID 11536446
3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
CID 11255616

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one?
The IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one (CID 57439842) is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one.
What is the SMILES notation for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one?
The canonical SMILES for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one is O=C1c2cc(I)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21.
What is the InChIKey of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one?
The InChIKey is RSMYAWRMYPHDGL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18INO2/c21-13-1-3-15-16-4-2-14(10-18(16)20(23)17(15)9-13)24-19-11-22-7-5-12(19)6-8-22/h1-4,9-10,12,19H,5-8,11H2/t19-/m0/s1.
What are the key properties of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one?
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one has a molecular weight of 431.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-7-iodofluoren-9-one is sourced from PubChem (CID 57439842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).