2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one

C23H25FN2O — CID 163382391

IUPAC2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2ccc(F)cc2)CN1CC[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O/c24-20-6-4-17(5-7-20)21-3-1-2-19-15-26(23(27)22(19)21)13-10-18-14-25-11-8-16(18)9-12-25/h1-7,16,18H,8-15H2/t18-/m0/s1
InChIKeySGIWSMAAYXGNSY-SFHVURJKSA-N
MW364.46 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one

2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one (PubChem CID 163382391) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one
PubChem CID163382391
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-c2ccc(F)cc2)CN1CC[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O/c24-20-6-4-17(5-7-20)21-3-1-2-19-15-26(23(27)22(19)21)13-10-18-14-25-11-8-16(18)9-12-25/h1-7,16,18H,8-15H2/t18-/m0/s1
InChIKeySGIWSMAAYXGNSY-SFHVURJKSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one (CID 163382391) is 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one is O=C1c2c(cccc2-c2ccc(F)cc2)CN1CC[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one?
The InChIKey is SGIWSMAAYXGNSY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN2O/c24-20-6-4-17(5-7-20)21-3-1-2-19-15-26(23(27)22(19)21)13-10-18-14-25-11-8-16(18)9-12-25/h1-7,16,18H,8-15H2/t18-/m0/s1.
What are the key properties of 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one?
2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one has a molecular weight of 364.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 163382391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).