(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H19NO3 — CID 98049187

IUPAC(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C18H19NO3/c1-3-22-14-7-5-4-6-13(14)19-16(20)15-11-8-9-12(10-11)18(15,2)17(19)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12-,15+,18-/m0/s1
InChIKeyGXCIVDKKFRDEPO-YEVSSTRJSA-N
MW297.35 g/mol
LogP2.79
Rot. Bonds3

About (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98049187) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98049187
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C18H19NO3/c1-3-22-14-7-5-4-6-13(14)19-16(20)15-11-8-9-12(10-11)18(15,2)17(19)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12-,15+,18-/m0/s1
InChIKeyGXCIVDKKFRDEPO-YEVSSTRJSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.79
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'}

Analyze (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78182252
1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2829203
(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985546
(2R,6S,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985544
(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880519
(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 821551
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
(15R,19R)-17-(2-ethoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163169870
1-(2-ethoxyphenyl)-5,5-dimethylpyrrolidin-3-ol
CID 117017964
2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 64836673

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98049187) is (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@]2(C)C1=O.
What is the InChIKey of (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GXCIVDKKFRDEPO-YEVSSTRJSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-14-7-5-4-6-13(14)19-16(20)15-11-8-9-12(10-11)18(15,2)17(19)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12-,15+,18-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 297.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98049187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).