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

C23H20N2O4 — CID 7380719

IUPAC4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-11,14-15,19-20H,12H2,1H3,(H,24,26)/t14-,15+,19-,20+
InChIKeyDJNKPZHCFDLKGH-LOHFZDIYSA-N
MW388.42 g/mol
LogP3.26
Rot. Bonds4

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

4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide (PubChem CID 7380719) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide
PubChem CID7380719
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C23H20N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-11,14-15,19-20H,12H2,1H3,(H,24,26)/t14-,15+,19-,20+
InChIKeyDJNKPZHCFDLKGH-LOHFZDIYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.26
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-amino-N-(2-methoxyphenyl)benzamide
CID 2317363
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7a)
CID 126842602
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7b)
CID 126842603
3-[(cyclopentylcarbonyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 1020066
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
N-(2-methoxyphenyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 4877902
N-{4-[4-(2-Methoxy-phenyl)-piperazine-1-carbonyl]-phenyl}-acetamide
CID 654481
2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 656323
2-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2918131
N,N'-bis(2-methoxyphenyl)benzene-1,2-dicarboxamide
CID 4591918
[2-[4-[(2-Methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-methylpropanoate
CID 2459710

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide (CID 7380719) is 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=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,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is DJNKPZHCFDLKGH-LOHFZDIYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-11,14-15,19-20H,12H2,1H3,(H,24,26)/t14-,15+,19-,20+.
What are the key properties of 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide?
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 388.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 7380719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).