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

C20H22N2O3 — CID 23306157

IUPAC4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-3-21(4-2)18(23)12-7-9-15(10-8-12)22-19(24)16-13-5-6-14(11-13)17(16)20(22)25/h5-10,13-14,16-17H,3-4,11H2,1-2H3/t13-,14-,16+,17+/m1/s1
InChIKeyPCKWFXPZWIADJV-JHNDHUHGSA-N
MW338.41 g/mol
LogP2.48
Rot. Bonds4

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

4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide (PubChem CID 23306157) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide
PubChem CID23306157
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C20H22N2O3/c1-3-21(4-2)18(23)12-7-9-15(10-8-12)22-19(24)16-13-5-6-14(11-13)17(16)20(22)25/h5-10,13-14,16-17H,3-4,11H2,1-2H3/t13-,14-,16+,17+/m1/s1
InChIKeyPCKWFXPZWIADJV-JHNDHUHGSA-N
XLogP2.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide (CID 23306157) is 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide?
The InChIKey is PCKWFXPZWIADJV-JHNDHUHGSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-21(4-2)18(23)12-7-9-15(10-8-12)22-19(24)16-13-5-6-14(11-13)17(16)20(22)25/h5-10,13-14,16-17H,3-4,11H2,1-2H3/t13-,14-,16+,17+/m1/s1.
What are the key properties of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide?
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 23306157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).