7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C21H14F2N2O5 — CID 10431792

IUPAC7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C21H14F2N2O5/c1-25-13-3-2-8-18(19(13)24)20(28)30-21(8)9-4-11(22)14(26)6-16(9)29-17-7-15(27)12(23)5-10(17)21/h2-7,25-27H,24H2,1H3
InChIKeyDIJCILWNOLHJCG-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.57
Rot. Bonds1

About 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 10431792) has the molecular formula C21H14F2N2O5 and a molecular weight of 412.35 g/mol. Its IUPAC name is 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID10431792
Molecular FormulaC21H14F2N2O5
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C21H14F2N2O5/c1-25-13-3-2-8-18(19(13)24)20(28)30-21(8)9-4-11(22)14(26)6-16(9)29-17-7-15(27)12(23)5-10(17)21/h2-7,25-27H,24H2,1H3
InChIKeyDIJCILWNOLHJCG-UHFFFAOYSA-N
XLogP3.57
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 10431792) is 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CNc1ccc2c(c1N)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21.
What is the InChIKey of 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is DIJCILWNOLHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O5/c1-25-13-3-2-8-18(19(13)24)20(28)30-21(8)9-4-11(22)14(26)6-16(9)29-17-7-15(27)12(23)5-10(17)21/h2-7,25-27H,24H2,1H3.
What are the key properties of 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 412.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2',7'-difluoro-3',6'-dihydroxy-6-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 10431792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).