1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one

C24H25FN4O2 — CID 166003226

IUPAC1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one
SMILESO=C(CCOCc1cccc2ncccc12)N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C24H25FN4O2/c25-18-6-9-23(27-13-18)29-19-7-8-20(29)15-28(14-19)24(30)10-12-31-16-17-3-1-5-22-21(17)4-2-11-26-22/h1-6,9,11,13,19-20H,7-8,10,12,14-16H2
InChIKeyZZEWHLNMOBFLTR-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.56
Rot. Bonds6

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

1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one (PubChem CID 166003226) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one
PubChem CID166003226
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one
SMILESO=C(CCOCc1cccc2ncccc12)N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C24H25FN4O2/c25-18-6-9-23(27-13-18)29-19-7-8-20(29)15-28(14-19)24(30)10-12-31-16-17-3-1-5-22-21(17)4-2-11-26-22/h1-6,9,11,13,19-20H,7-8,10,12,14-16H2
InChIKeyZZEWHLNMOBFLTR-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-[3-(hydroxymethyl)quinolin-5-yl]butan-1-one
CID 162663618
1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-2'-one
CID 67362393
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-(2,2-Difluoro-1-quinolin-5-ylethoxy)acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264827
6-[3-[2-(2,2-Difluoro-2-quinolin-5-ylethoxy)acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264991
6-[(6S)-3-[2-(2,2-difluoro-2-quinolin-5-ylethoxy)acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156265056
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
CID 166003201
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(quinolin-5-ylmethoxy)ethanone
CID 166003217
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
CID 166003254
1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
CID 166003279

Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one?
The IUPAC name of 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one (CID 166003226) is 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one is O=C(CCOCc1cccc2ncccc12)N1CC2CCC(C1)N2c1ccc(F)cn1.
What is the InChIKey of 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one?
The InChIKey is ZZEWHLNMOBFLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-18-6-9-23(27-13-18)29-19-7-8-20(29)15-28(14-19)24(30)10-12-31-16-17-3-1-5-22-21(17)4-2-11-26-22/h1-6,9,11,13,19-20H,7-8,10,12,14-16H2.
What are the key properties of 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one?
1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one has a molecular weight of 420.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one is sourced from PubChem (CID 166003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).