5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide

C22H20ClFN2O7 — CID 163125030

IUPAC5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)c([NH+]([O-])O)c3)C[C@H]1C)C2=O
InChIInChI=1S/C22H20ClFN2O7/c1-10-6-12(25-11-4-5-13(24)14(7-11)26(29)30)8-17(27)22(10)21(28)18-15(31-2)9-16(32-3)19(23)20(18)33-22/h4-5,7-10,25-26,29H,6H2,1-3H3/t10-,22+/m1/s1
InChIKeyCYTPYJDXZJSPSH-STFLBKPXSA-N
MW478.86 g/mol
LogP2.82
Rot. Bonds5

About 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide

5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide (PubChem CID 163125030) has the molecular formula C22H20ClFN2O7 and a molecular weight of 478.86 g/mol. Its IUPAC name is 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
PubChem CID163125030
Molecular FormulaC22H20ClFN2O7
Molecular Weight478.86 g/mol
Exact Mass478.09
IUPAC Name5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)c([NH+]([O-])O)c3)C[C@H]1C)C2=O
InChIInChI=1S/C22H20ClFN2O7/c1-10-6-12(25-11-4-5-13(24)14(7-11)26(29)30)8-17(27)22(10)21(28)18-15(31-2)9-16(32-3)19(23)20(18)33-22/h4-5,7-10,25-26,29H,6H2,1-3H3/t10-,22+/m1/s1
InChIKeyCYTPYJDXZJSPSH-STFLBKPXSA-N
XLogP2.82
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide (CID 163125030) is 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(F)c([NH+]([O-])O)c3)C[C@H]1C)C2=O.
What is the InChIKey of 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide?
The InChIKey is CYTPYJDXZJSPSH-STFLBKPXSA-N. The full InChI is InChI=1S/C22H20ClFN2O7/c1-10-6-12(25-11-4-5-13(24)14(7-11)26(29)30)8-17(27)22(10)21(28)18-15(31-2)9-16(32-3)19(23)20(18)33-22/h4-5,7-10,25-26,29H,6H2,1-3H3/t10-,22+/m1/s1.
What are the key properties of 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide?
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide has a molecular weight of 478.86 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163125030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).