3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid

C21H16N2O5 — CID 126408962

IUPAC3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1
InChIInChI=1S/C21H16N2O5/c24-19-17-12-4-5-13(9-12)18(17)20(25)23(19)22-10-15-6-7-16(28-15)11-2-1-3-14(8-11)21(26)27/h1-8,10,12-13,17-18H,9H2,(H,26,27)/t12-,13-,17-,18+/m0/s1
InChIKeyDLTAOKLFENZPFD-DSIZOQBWSA-N
MW376.37 g/mol
LogP2.79
Rot. Bonds4

About 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid

3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126408962) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
PubChem CID126408962
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1
InChIInChI=1S/C21H16N2O5/c24-19-17-12-4-5-13(9-12)18(17)20(25)23(19)22-10-15-6-7-16(28-15)11-2-1-3-14(8-11)21(26)27/h1-8,10,12-13,17-18H,9H2,(H,26,27)/t12-,13-,17-,18+/m0/s1
InChIKeyDLTAOKLFENZPFD-DSIZOQBWSA-N
XLogP2.79
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114
3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
CID 2929628
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414426
2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 124920174
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126412910
3-[5-[(Z)-[(1R,2S,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 7452639
3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 11905172
methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 99721412
methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid (CID 126408962) is 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1.
What is the InChIKey of 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is DLTAOKLFENZPFD-DSIZOQBWSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19-17-12-4-5-13(9-12)18(17)20(25)23(19)22-10-15-6-7-16(28-15)11-2-1-3-14(8-11)21(26)27/h1-8,10,12-13,17-18H,9H2,(H,26,27)/t12-,13-,17-,18+/m0/s1.
What are the key properties of 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid?
3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126408962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).