1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone

C23H23FN4O2 — CID 166003201

IUPAC1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
SMILESO=C(COCc1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C23H23FN4O2/c24-17-6-9-22(26-11-17)28-18-7-8-19(28)13-27(12-18)23(29)15-30-14-16-3-1-5-21-20(16)4-2-10-25-21/h1-6,9-11,18-19H,7-8,12-15H2/t18-,19+
InChIKeyGFBJQLVFHDTCKO-KDURUIRLSA-N
MW406.46 g/mol
LogP3.17
Rot. Bonds5

About 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone

1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone (PubChem CID 166003201) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
PubChem CID166003201
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
SMILESO=C(COCc1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C23H23FN4O2/c24-17-6-9-22(26-11-17)28-18-7-8-19(28)13-27(12-18)23(29)15-30-14-16-3-1-5-21-20(16)4-2-10-25-21/h1-6,9-11,18-19H,7-8,12-15H2/t18-,19+
InChIKeyGFBJQLVFHDTCKO-KDURUIRLSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone with MolForge

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Related Compounds

1-[(3S,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197744
1-[(3R,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197806
1-[3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197876
1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 123564548
1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 123675095
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
CID 147627458
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
CID 148658082
6-[(6S)-3-[2-(2,2-difluoro-1-quinolin-5-ylethoxy)acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264012
6-[3-[2-[1-(4-Fluoro-2-pyridinyl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264688
6-[3-[2-[1-(2-Cyano-4-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264737
6-[3-[2-[1-(2-Cyano-5-fluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264748
6-[3-[2-(2,2-Difluoro-1-quinolin-5-ylethoxy)acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264827

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The IUPAC name of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone (CID 166003201) is 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone.
What is the SMILES notation for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The canonical SMILES for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone is O=C(COCc1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1.
What is the InChIKey of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone?
The InChIKey is GFBJQLVFHDTCKO-KDURUIRLSA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-17-6-9-22(26-11-17)28-18-7-8-19(28)13-27(12-18)23(29)15-30-14-16-3-1-5-21-20(16)4-2-10-25-21/h1-6,9-11,18-19H,7-8,12-15H2/t18-,19+.
What are the key properties of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone?
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone has a molecular weight of 406.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone is sourced from PubChem (CID 166003201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).