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

C18H17ClN2O3 — CID 124777490

IUPAC3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c19-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)18(21)24/h1-5,9-11,14-15H,6-8H2,(H,20,22)/t10-,11-,14+,15+/m0/s1
InChIKeyIMRLYZGYYFOWFS-UOVKNHIHSA-N
MW344.80 g/mol
LogP1.88
Rot. Bonds4

About 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

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 (PubChem CID 124777490) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
PubChem CID124777490
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c19-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)18(21)24/h1-5,9-11,14-15H,6-8H2,(H,20,22)/t10-,11-,14+,15+/m0/s1
InChIKeyIMRLYZGYYFOWFS-UOVKNHIHSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-methoxybenzamide
CID 98773806
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
N-[2-(3-chlorophenyl)ethyl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98706313
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
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
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
3-chloro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
CID 110707208
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
3-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide;hydrochloride
CID 119340853
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is IMRLYZGYYFOWFS-UOVKNHIHSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)18(21)24/h1-5,9-11,14-15H,6-8H2,(H,20,22)/t10-,11-,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.80 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124777490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).