1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H25FN2O2 — CID 54021077

IUPAC1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccc(F)c(C2CC3CCN2CC3)c1
InChIInChI=1S/C23H25FN2O2/c24-20-6-5-17(14-19(20)21-13-15-7-10-25(21)11-8-15)22-18-4-2-1-3-16(18)9-12-26(22)23(27)28/h1-6,14-15,21-22H,7-13H2,(H,27,28)
InChIKeyKYYPNWQNRQUGRM-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.61
Rot. Bonds2

About 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 54021077) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID54021077
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccc(F)c(C2CC3CCN2CC3)c1
InChIInChI=1S/C23H25FN2O2/c24-20-6-5-17(14-19(20)21-13-15-7-10-25(21)11-8-15)22-18-4-2-1-3-16(18)9-12-26(22)23(27)28/h1-6,14-15,21-22H,7-13H2,(H,27,28)
InChIKeyKYYPNWQNRQUGRM-UHFFFAOYSA-N
XLogP4.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 54021077) is 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2C1c1ccc(F)c(C2CC3CCN2CC3)c1.
What is the InChIKey of 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is KYYPNWQNRQUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-20-6-5-17(14-19(20)21-13-15-7-10-25(21)11-8-15)22-18-4-2-1-3-16(18)9-12-26(22)23(27)28/h1-6,14-15,21-22H,7-13H2,(H,27,28).
What are the key properties of 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 380.46 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-azabicyclo[2.2.2]octan-2-yl)-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 54021077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).