2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone

C20H29FN4O — CID 72901959

IUPAC2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone
SMILESO=C(CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2)N1CCNCC1
InChIInChI=1S/C20H29FN4O/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)25(13-17)15-20(26)24-9-7-22-8-10-24/h1-2,4-5,17,19,22H,3,6-15H2/t17-,19+/m0/s1
InChIKeyUOGOXBUYFNQRLP-PKOBYXMFSA-N
MW360.48 g/mol
LogP1.15
Rot. Bonds4

About 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone

2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone (PubChem CID 72901959) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone
PubChem CID72901959
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone
SMILESO=C(CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2)N1CCNCC1
InChIInChI=1S/C20H29FN4O/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)25(13-17)15-20(26)24-9-7-22-8-10-24/h1-2,4-5,17,19,22H,3,6-15H2/t17-,19+/m0/s1
InChIKeyUOGOXBUYFNQRLP-PKOBYXMFSA-N
XLogP1.15
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
CID 72883513
3-ethoxy-1-[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133121454
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
N-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
CID 72852202
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one
CID 72884772
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
N-cyclopropyl-2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 133117353
5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72908243
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72889602
2-(4-fluorophenyl)-1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 66195575

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone (CID 72901959) is 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone is O=C(CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2)N1CCNCC1.
What is the InChIKey of 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone?
The InChIKey is UOGOXBUYFNQRLP-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H29FN4O/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)25(13-17)15-20(26)24-9-7-22-8-10-24/h1-2,4-5,17,19,22H,3,6-15H2/t17-,19+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone?
2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone has a molecular weight of 360.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 72901959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).