(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H26N2O4 — CID 74250417

IUPAC(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1oc3ccc(C)cc3c1C)C2
InChIInChI=1S/C21H26N2O4/c1-13-4-7-18-17(10-13)14(2)19(27-18)21(25)22-11-15-5-6-16(12-22)23(20(15)24)8-9-26-3/h4,7,10,15-16H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyMRPHUBXSVZBRPE-JKSUJKDBSA-N
MW370.45 g/mol
LogP2.76
Rot. Bonds4

About (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74250417) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74250417
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1oc3ccc(C)cc3c1C)C2
InChIInChI=1S/C21H26N2O4/c1-13-4-7-18-17(10-13)14(2)19(27-18)21(25)22-11-15-5-6-16(12-22)23(20(15)24)8-9-26-3/h4,7,10,15-16H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyMRPHUBXSVZBRPE-JKSUJKDBSA-N
XLogP2.76
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113638
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536
(1R,5S)-6-(2-methoxyethyl)-3-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118139
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
(1R,5S)-6-(2-methoxyethyl)-3-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131393
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methylphenyl)sulfanylacetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746922
(1R,5S)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111053

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74250417) is (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1oc3ccc(C)cc3c1C)C2.
What is the InChIKey of (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MRPHUBXSVZBRPE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-4-7-18-17(10-13)14(2)19(27-18)21(25)22-11-15-5-6-16(12-22)23(20(15)24)8-9-26-3/h4,7,10,15-16H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 370.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74250417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).