[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate

C20H14ClNO5 — CID 98225230

IUPAC[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1
InChIInChI=1S/C20H14ClNO5/c21-12-5-6-14(27-20(25)15-2-1-7-26-15)13(9-12)22-18(23)16-10-3-4-11(8-10)17(16)19(22)24/h1-7,9-11,16-17H,8H2/t10-,11-,16-,17+/m0/s1
InChIKeyDIVGLJMSDGOVKY-NXKWAJLKSA-N
MW383.79 g/mol
LogP3.46
Rot. Bonds3

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

[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate (PubChem CID 98225230) has the molecular formula C20H14ClNO5 and a molecular weight of 383.79 g/mol. Its IUPAC name is [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
PubChem CID98225230
Molecular FormulaC20H14ClNO5
Molecular Weight383.79 g/mol
Exact Mass383.06
IUPAC Name[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1
InChIInChI=1S/C20H14ClNO5/c21-12-5-6-14(27-20(25)15-2-1-7-26-15)13(9-12)22-18(23)16-10-3-4-11(8-10)17(16)19(22)24/h1-7,9-11,16-17H,8H2/t10-,11-,16-,17+/m0/s1
InChIKeyDIVGLJMSDGOVKY-NXKWAJLKSA-N
XLogP3.46
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.46
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'}

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Related Compounds

[4-chloro-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98280068
[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 2939288
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
[2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] furan-2-carboxylate
CID 124715032
[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] furan-2-carboxylate
CID 124715033
[2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] furan-2-carboxylate
CID 98280037
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 124578412
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105933
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
N-[2-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]furan-2-carboxamide
CID 2906713

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate (CID 98225230) is [4-chloro-2-[(1R,2R,6S,7R)-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 [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccco1.
What is the InChIKey of [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate?
The InChIKey is DIVGLJMSDGOVKY-NXKWAJLKSA-N. The full InChI is InChI=1S/C20H14ClNO5/c21-12-5-6-14(27-20(25)15-2-1-7-26-15)13(9-12)22-18(23)16-10-3-4-11(8-10)17(16)19(22)24/h1-7,9-11,16-17H,8H2/t10-,11-,16-,17+/m0/s1.
What are the key properties of [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate?
[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 98225230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).