2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H22N2O4 — CID 124578851

IUPAC2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O4/c24-19(22-11-14-4-3-9-27-14)15-5-1-2-6-16(15)23-20(25)17-12-7-8-13(10-12)18(17)21(23)26/h1-2,5-8,12-14,17-18H,3-4,9-11H2,(H,22,24)/t12-,13-,14-,17-,18+/m0/s1
InChIKeyUTARYTBRPUDTLC-TZUPDSNESA-N
MW366.42 g/mol
LogP1.91
Rot. Bonds4

About 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 124578851) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID124578851
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O4/c24-19(22-11-14-4-3-9-27-14)15-5-1-2-6-16(15)23-20(25)17-12-7-8-13(10-12)18(17)21(23)26/h1-2,5-8,12-14,17-18H,3-4,9-11H2,(H,22,24)/t12-,13-,14-,17-,18+/m0/s1
InChIKeyUTARYTBRPUDTLC-TZUPDSNESA-N
XLogP1.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6554962
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-(4-acetamidopiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 46037624
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
2-[4-(aminomethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 110121715
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98124703
3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124715554
2-[4-(ethylcarbamoylamino)piperidin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46038581
2-[4-(ethylcarbamoylamino)piperidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93324275
3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124720742

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 124578851) is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is UTARYTBRPUDTLC-TZUPDSNESA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(22-11-14-4-3-9-27-14)15-5-1-2-6-16(15)23-20(25)17-12-7-8-13(10-12)18(17)21(23)26/h1-2,5-8,12-14,17-18H,3-4,9-11H2,(H,22,24)/t12-,13-,14-,17-,18+/m0/s1.
What are the key properties of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 124578851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).