(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H26N2O2 — CID 70729503

IUPAC(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc4occc4c3)C2)N1CC1CCC1
InChIInChI=1S/C21H26N2O2/c24-21-18-5-6-19(23(21)12-15-2-1-3-15)14-22(13-18)11-16-4-7-20-17(10-16)8-9-25-20/h4,7-10,15,18-19H,1-3,5-6,11-14H2/t18-,19+/m0/s1
InChIKeyMRWBVKRNRJEZGQ-RBUKOAKNSA-N
MW338.45 g/mol
LogP3.66
Rot. Bonds4

About (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70729503) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70729503
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3ccc4occc4c3)C2)N1CC1CCC1
InChIInChI=1S/C21H26N2O2/c24-21-18-5-6-19(23(21)12-15-2-1-3-15)14-22(13-18)11-16-4-7-20-17(10-16)8-9-25-20/h4,7-10,15,18-19H,1-3,5-6,11-14H2/t18-,19+/m0/s1
InChIKeyMRWBVKRNRJEZGQ-RBUKOAKNSA-N
XLogP3.66
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864222
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135979
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133110057
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133116304
(1R,5S)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118473
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70752148

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70729503) is (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3ccc4occc4c3)C2)N1CC1CCC1.
What is the InChIKey of (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MRWBVKRNRJEZGQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-21-18-5-6-19(23(21)12-15-2-1-3-15)14-22(13-18)11-16-4-7-20-17(10-16)8-9-25-20/h4,7-10,15,18-19H,1-3,5-6,11-14H2/t18-,19+/m0/s1.
What are the key properties of (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 338.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70729503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).