[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate

C28H23NO7 — CID 124719433

IUPAC[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C28H23NO7/c30-21(16-9-11-19(12-10-16)36-28(33)23-6-3-13-34-23)15-35-22-5-2-1-4-20(22)29-26(31)24-17-7-8-18(14-17)25(24)27(29)32/h1-6,9-13,17-18,24-25H,7-8,14-15H2/t17-,18-,24+,25+/m0/s1
InChIKeyHCWLDIVIPJRQMB-WFDFDODZSA-N
MW485.49 g/mol
LogP4.30
Rot. Bonds7

About [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate

[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate (PubChem CID 124719433) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
PubChem CID124719433
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C28H23NO7/c30-21(16-9-11-19(12-10-16)36-28(33)23-6-3-13-34-23)15-35-22-5-2-1-4-20(22)29-26(31)24-17-7-8-18(14-17)25(24)27(29)32/h1-6,9-13,17-18,24-25H,7-8,14-15H2/t17-,18-,24+,25+/m0/s1
InChIKeyHCWLDIVIPJRQMB-WFDFDODZSA-N
XLogP4.30
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19645646
[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
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646012
[4-[2-[(2-chlorobenzoyl)-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]amino]acetyl]phenyl] furan-2-carboxylate
CID 98261009
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 124714566
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735609
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate (CID 124719433) is [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate is O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate?
The InChIKey is HCWLDIVIPJRQMB-WFDFDODZSA-N. The full InChI is InChI=1S/C28H23NO7/c30-21(16-9-11-19(12-10-16)36-28(33)23-6-3-13-34-23)15-35-22-5-2-1-4-20(22)29-26(31)24-17-7-8-18(14-17)25(24)27(29)32/h1-6,9-13,17-18,24-25H,7-8,14-15H2/t17-,18-,24+,25+/m0/s1.
What are the key properties of [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate?
[4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenoxy]acetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 124719433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).