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

C21H26N2O3 — CID 133113638

IUPAC(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1oc3cc(C)ccc3c1C)C2
InChIInChI=1S/C21H26N2O3/c1-4-9-23-16-7-6-15(20(23)24)11-22(12-16)21(25)19-14(3)17-8-5-13(2)10-18(17)26-19/h5,8,10,15-16H,4,6-7,9,11-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFOGOHCWOHIPGLM-CVEARBPZSA-N
MW354.45 g/mol
LogP3.52
Rot. Bonds3

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

(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133113638) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133113638
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1oc3cc(C)ccc3c1C)C2
InChIInChI=1S/C21H26N2O3/c1-4-9-23-16-7-6-15(20(23)24)11-22(12-16)21(25)19-14(3)17-8-5-13(2)10-18(17)26-19/h5,8,10,15-16H,4,6-7,9,11-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFOGOHCWOHIPGLM-CVEARBPZSA-N
XLogP3.52
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74250417
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749102
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536
(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133132481
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 70720743
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
(1S,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77094331

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133113638) is (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1oc3cc(C)ccc3c1C)C2.
What is the InChIKey of (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FOGOHCWOHIPGLM-CVEARBPZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-9-23-16-7-6-15(20(23)24)11-22(12-16)21(25)19-14(3)17-8-5-13(2)10-18(17)26-19/h5,8,10,15-16H,4,6-7,9,11-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133113638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).