[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate

C21H17NO5 — CID 25249733

IUPAC[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)C21
InChIInChI=1S/C21H17NO5/c1-11-8-12-9-15(11)18-17(12)19(23)22(20(18)24)13-4-2-5-14(10-13)27-21(25)16-6-3-7-26-16/h2-8,10,12,15,17-18H,9H2,1H3
InChIKeyRBIGPNFLNCPHOH-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.20
Rot. Bonds3

About [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate

[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate (PubChem CID 25249733) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate
PubChem CID25249733
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)C21
InChIInChI=1S/C21H17NO5/c1-11-8-12-9-15(11)18-17(12)19(23)22(20(18)24)13-4-2-5-14(10-13)27-21(25)16-6-3-7-26-16/h2-8,10,12,15,17-18H,9H2,1H3
InChIKeyRBIGPNFLNCPHOH-UHFFFAOYSA-N
XLogP3.20
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate 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

[3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 98339218
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 124776206
3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543
(1S,2S,6R,7S)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1313242
N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7371352
[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 6593763
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98279371
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331

Frequently Asked Questions

What is the IUPAC name of [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate (CID 25249733) is [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate is CC1=CC2CC1C1C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)C21.
What is the InChIKey of [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is RBIGPNFLNCPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-11-8-12-9-15(11)18-17(12)19(23)22(20(18)24)13-4-2-5-14(10-13)27-21(25)16-6-3-7-26-16/h2-8,10,12,15,17-18H,9H2,1H3.
What are the key properties of [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate?
[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 25249733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).