[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

C19H24N4O2 — CID 133132355

IUPAC[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2
InChIInChI=1S/C19H24N4O2/c24-19(14-3-1-4-14)23-10-13-7-8-16(12-23)22(9-13)11-15-5-2-6-17-18(15)21-25-20-17/h2,5-6,13-14,16H,1,3-4,7-12H2/t13-,16-/m0/s1
InChIKeyVFRXBXIYZZCTJB-BBRMVZONSA-N
MW340.43 g/mol
LogP2.45
Rot. Bonds3

About [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (PubChem CID 133132355) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
PubChem CID133132355
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2
InChIInChI=1S/C19H24N4O2/c24-19(14-3-1-4-14)23-10-13-7-8-16(12-23)22(9-13)11-15-5-2-6-17-18(15)21-25-20-17/h2,5-6,13-14,16H,1,3-4,7-12H2/t13-,16-/m0/s1
InChIKeyVFRXBXIYZZCTJB-BBRMVZONSA-N
XLogP2.45
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
CID 72864892
4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
CID 133123309
cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72923925
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691482
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72858014
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
5-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 72886760
(2R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42216324
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 72929846
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The IUPAC name of [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (CID 133132355) is [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The canonical SMILES for [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2.
What is the InChIKey of [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The InChIKey is VFRXBXIYZZCTJB-BBRMVZONSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-19(14-3-1-4-14)23-10-13-7-8-16(12-23)22(9-13)11-15-5-2-6-17-18(15)21-25-20-17/h2,5-6,13-14,16H,1,3-4,7-12H2/t13-,16-/m0/s1.
What are the key properties of [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone has a molecular weight of 340.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 133132355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).