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

C23H17N2O5- — CID 11905172

IUPAC3-[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
SMILESO=C([O-])c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C34CC4)o2)c1
InChIInChI=1S/C23H18N2O5/c26-20-18-15-5-6-16(23(15)8-9-23)19(18)21(27)25(20)24-11-14-4-7-17(30-14)12-2-1-3-13(10-12)22(28)29/h1-7,10-11,15-16,18-19H,8-9H2,(H,28,29)/p-1/b24-11-/t15-,16+,18-,19+
InChIKeyKSYBQTNHXKOQCW-FZMQXMHDSA-M
MW401.40 g/mol
LogP1.84
Rot. Bonds4

About 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

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 (PubChem CID 11905172) has the molecular formula C23H17N2O5- and a molecular weight of 401.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID11905172
Molecular FormulaC23H17N2O5-
Molecular Weight401.40 g/mol
Exact Mass401.11
IUPAC Name3-[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
SMILESO=C([O-])c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C34CC4)o2)c1
InChIInChI=1S/C23H18N2O5/c26-20-18-15-5-6-16(23(15)8-9-23)19(18)21(27)25(20)24-11-14-4-7-17(30-14)12-2-1-3-13(10-12)22(28)29/h1-7,10-11,15-16,18-19H,8-9H2,(H,28,29)/p-1/b24-11-/t15-,16+,18-,19+
InChIKeyKSYBQTNHXKOQCW-FZMQXMHDSA-M
XLogP1.84
TPSA103.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
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
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
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
(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 129438738
(1R,2R,6S,7R)-4-[(E)-(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98661962
(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98227776
4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 46738509
(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
(1S,2S,6S,7R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6541522
(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124545758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])c1cccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C34CC4)o2)c1.
What is the InChIKey of 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?
The InChIKey is KSYBQTNHXKOQCW-FZMQXMHDSA-M. The full InChI is InChI=1S/C23H18N2O5/c26-20-18-15-5-6-16(23(15)8-9-23)19(18)21(27)25(20)24-11-14-4-7-17(30-14)12-2-1-3-13(10-12)22(28)29/h1-7,10-11,15-16,18-19H,8-9H2,(H,28,29)/p-1/b24-11-/t15-,16+,18-,19+.
What are the key properties of 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?
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 has a molecular weight of 401.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11905172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).