4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C14H14FN3O8 — CID 145070983

IUPAC4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1NC(=O)C(N2Cc3c(N)c(O)c(F)c(O)c3C2=O)C(O)(O)C1(O)O
InChIInChI=1S/C14H14FN3O8/c1-3-13(23,24)14(25,26)10(11(21)17-3)18-2-4-5(12(18)22)8(19)6(15)9(20)7(4)16/h10,19-20,23-26H,1-2,16H2,(H,17,21)
InChIKeyOPWXFFRMVUVVJP-UHFFFAOYSA-N
MW371.28 g/mol
LogP-2.85
Rot. Bonds1

About 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 145070983) has the molecular formula C14H14FN3O8 and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID145070983
Molecular FormulaC14H14FN3O8
Molecular Weight371.28 g/mol
Exact Mass371.08
IUPAC Name4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1NC(=O)C(N2Cc3c(N)c(O)c(F)c(O)c3C2=O)C(O)(O)C1(O)O
InChIInChI=1S/C14H14FN3O8/c1-3-13(23,24)14(25,26)10(11(21)17-3)18-2-4-5(12(18)22)8(19)6(15)9(20)7(4)16/h10,19-20,23-26H,1-2,16H2,(H,17,21)
InChIKeyOPWXFFRMVUVVJP-UHFFFAOYSA-N
XLogP-2.85
TPSA196.81 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 5-2.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 145070983) is 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1NC(=O)C(N2Cc3c(N)c(O)c(F)c(O)c3C2=O)C(O)(O)C1(O)O.
What is the InChIKey of 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is OPWXFFRMVUVVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O8/c1-3-13(23,24)14(25,26)10(11(21)17-3)18-2-4-5(12(18)22)8(19)6(15)9(20)7(4)16/h10,19-20,23-26H,1-2,16H2,(H,17,21).
What are the key properties of 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 371.28 g/mol, XLogP of -2.85, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-fluoro-5,7-dihydroxy-2-(4,4,5,5-tetrahydroxy-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 145070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).