methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate

C25H18F2N2O7 — CID 22967144

IUPACmethyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
SMILESCNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(OC(C)=O)cc2Oc2cc(C(=O)OC)c(F)cc21
InChIInChI=1S/C25H18F2N2O7/c1-10(30)34-20-9-19-14(8-16(20)27)25(12-4-5-17(29-2)22(28)21(12)24(32)36-25)13-7-15(26)11(23(31)33-3)6-18(13)35-19/h4-9,29H,28H2,1-3H3
InChIKeyGDOHAWDIZIEPBI-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.87
Rot. Bonds3

About methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate

methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate (PubChem CID 22967144) has the molecular formula C25H18F2N2O7 and a molecular weight of 496.42 g/mol. Its IUPAC name is methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
PubChem CID22967144
Molecular FormulaC25H18F2N2O7
Molecular Weight496.42 g/mol
Exact Mass496.11
IUPAC Namemethyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
SMILESCNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(OC(C)=O)cc2Oc2cc(C(=O)OC)c(F)cc21
InChIInChI=1S/C25H18F2N2O7/c1-10(30)34-20-9-19-14(8-16(20)27)25(12-4-5-17(29-2)22(28)21(12)24(32)36-25)13-7-15(26)11(23(31)33-3)6-18(13)35-19/h4-9,29H,28H2,1-3H3
InChIKeyGDOHAWDIZIEPBI-UHFFFAOYSA-N
XLogP3.87
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate with MolForge

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Related Compounds

(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 18522191
[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 91124860
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[(3',6'-diacetyloxy-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
CID 134265329
methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
CID 58040955
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 11564045
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?
The IUPAC name of methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate (CID 22967144) is methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate.
What is the SMILES notation for methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?
The canonical SMILES for methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate is CNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(OC(C)=O)cc2Oc2cc(C(=O)OC)c(F)cc21.
What is the InChIKey of methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?
The InChIKey is GDOHAWDIZIEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O7/c1-10(30)34-20-9-19-14(8-16(20)27)25(12-4-5-17(29-2)22(28)21(12)24(32)36-25)13-7-15(26)11(23(31)33-3)6-18(13)35-19/h4-9,29H,28H2,1-3H3.
What are the key properties of methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?
methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate has a molecular weight of 496.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-acetyloxy-4-amino-2',7'-difluoro-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate is sourced from PubChem (CID 22967144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).