(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C20H20N2O4 — CID 124777492

IUPAC(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1COc2ccccc21
InChIInChI=1S/C20H20N2O4/c23-18(14-10-26-15-4-2-1-3-13(14)15)21-7-8-22-19(24)16-11-5-6-12(9-11)17(16)20(22)25/h1-6,11-12,14,16-17H,7-10H2,(H,21,23)/t11-,12-,14-,16+,17+/m0/s1
InChIKeyISSGUWRZLRQMRF-RFLUGMABSA-N
MW352.39 g/mol
LogP1.09
Rot. Bonds4

About (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124777492) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124777492
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1COc2ccccc21
InChIInChI=1S/C20H20N2O4/c23-18(14-10-26-15-4-2-1-3-13(14)15)21-7-8-22-19(24)16-11-5-6-12(9-11)17(16)20(22)25/h1-6,11-12,14,16-17H,7-10H2,(H,21,23)/t11-,12-,14-,16+,17+/m0/s1
InChIKeyISSGUWRZLRQMRF-RFLUGMABSA-N
XLogP1.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.09
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

1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98118099
3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
CID 119340853
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
1-(2,6-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]urea
CID 124711328
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119340859
3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
CID 124777490

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124777492) is (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1COc2ccccc21.
What is the InChIKey of (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is ISSGUWRZLRQMRF-RFLUGMABSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(14-10-26-15-4-2-1-3-13(14)15)21-7-8-22-19(24)16-11-5-6-12(9-11)17(16)20(22)25/h1-6,11-12,14,16-17H,7-10H2,(H,21,23)/t11-,12-,14-,16+,17+/m0/s1.
What are the key properties of (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124777492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).