[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate

C20H19NO4 — CID 2888171

IUPAC[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1
InChIInChI=1S/C20H19NO4/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)12-5-4-6-13(9-12)25-11(3)22/h4-9,14-15,17-18H,1-3H3
InChIKeyCXQNOOYZOVBXRL-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.87
Rot. Bonds2

About [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate

[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate (PubChem CID 2888171) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate
PubChem CID2888171
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1
InChIInChI=1S/C20H19NO4/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)12-5-4-6-13(9-12)25-11(3)22/h4-9,14-15,17-18H,1-3H3
InChIKeyCXQNOOYZOVBXRL-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate 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

4-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindol-2(3H)-yl)phenyl acetate
CID 2861679
2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)phenyl acetate
CID 2888785
3-Benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941535
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl heptanoate
CID 3119413
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)phenyl acetate
CID 2887818
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2929579
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(3-methoxyphenyl)benzamide
CID 3721608
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl hexanoate
CID 3836106
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl acetate
CID 902548

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate?
The IUPAC name of [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate (CID 2888171) is [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate.
What is the SMILES notation for [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate?
The canonical SMILES for [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1.
What is the InChIKey of [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate?
The InChIKey is CXQNOOYZOVBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)12-5-4-6-13(9-12)25-11(3)22/h4-9,14-15,17-18H,1-3H3.
What are the key properties of [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate?
[3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate has a molecular weight of 337.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate is sourced from PubChem (CID 2888171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).