5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one

C20H22ClN3O2 — CID 70708168

IUPAC5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C20H22ClN3O2/c21-18-8-16(9-22-19(18)25)20(26)24-12-15-6-7-17(13-24)23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17-/m1/s1
InChIKeyORPRAAJDDNKSGO-NVXWUHKLSA-N
MW371.87 g/mol
LogP2.76
Rot. Bonds3

About 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one

5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one (PubChem CID 70708168) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
PubChem CID70708168
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C20H22ClN3O2/c21-18-8-16(9-22-19(18)25)20(26)24-12-15-6-7-17(13-24)23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17-/m1/s1
InChIKeyORPRAAJDDNKSGO-NVXWUHKLSA-N
XLogP2.76
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
1-benzofuran-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72861707
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1H-indol-2-yl)methanone
CID 72840619
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 72882881
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464
3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70732162

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one?
The IUPAC name of 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one (CID 70708168) is 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one is O=C(c1c[nH]c(=O)c(Cl)c1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one?
The InChIKey is ORPRAAJDDNKSGO-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-18-8-16(9-22-19(18)25)20(26)24-12-15-6-7-17(13-24)23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one?
5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one has a molecular weight of 371.87 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 70708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).