(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

C20H26N2O5 — CID 133131393

IUPAC(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
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c(C)oc3c1C(=O)CCC3)C2
InChIInChI=1S/C20H26N2O5/c1-12-17(18-15(23)4-3-5-16(18)27-12)20(25)21-10-13-6-7-14(11-21)22(19(13)24)8-9-26-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyZAVDAGBOSLGJBJ-KGLIPLIRSA-N
MW374.44 g/mol
LogP1.82
Rot. Bonds4

About (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

(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 (PubChem CID 133131393) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133131393
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(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
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c(C)oc3c1C(=O)CCC3)C2
InChIInChI=1S/C20H26N2O5/c1-12-17(18-15(23)4-3-5-16(18)27-12)20(25)21-10-13-6-7-14(11-21)22(19(13)24)8-9-26-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyZAVDAGBOSLGJBJ-KGLIPLIRSA-N
XLogP1.82
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c(C)oc3c1C(=O)CCC3)C2.
What is the InChIKey of (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?
The InChIKey is ZAVDAGBOSLGJBJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-17(18-15(23)4-3-5-16(18)27-12)20(25)21-10-13-6-7-14(11-21)22(19(13)24)8-9-26-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133131393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).