(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one

C23H21N3O4 — CID 159688642

IUPAC(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one
SMILESO=C1/C(=C/C2=NCc3ccccc32)Oc2c1cc1c(c2CN2CCNCC2)OCO1
InChIInChI=1S/C23H21N3O4/c27-21-16-9-20-23(29-13-28-20)17(12-26-7-5-24-6-8-26)22(16)30-19(21)10-18-15-4-2-1-3-14(15)11-25-18/h1-4,9-10,24H,5-8,11-13H2/b19-10-
InChIKeyXFWRITJJIWVCAF-GRSHGNNSSA-N
MW403.44 g/mol
LogP2.28
Rot. Bonds3

About (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one

(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one (PubChem CID 159688642) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one
PubChem CID159688642
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one
SMILESO=C1/C(=C/C2=NCc3ccccc32)Oc2c1cc1c(c2CN2CCNCC2)OCO1
InChIInChI=1S/C23H21N3O4/c27-21-16-9-20-23(29-13-28-20)17(12-26-7-5-24-6-8-26)22(16)30-19(21)10-18-15-4-2-1-3-14(15)11-25-18/h1-4,9-10,24H,5-8,11-13H2/b19-10-
InChIKeyXFWRITJJIWVCAF-GRSHGNNSSA-N
XLogP2.28
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one
CID 162265265
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110
(2Z)-7-cyclohexyl-2-(3H-isoindol-1-ylmethylidene)-6-methyl-1-benzofuran-3-one
CID 158924615
(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 160668750
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 54576042
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86682002
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86681997
3-[[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-1-methylindole-6-carboxylic acid
CID 71278518

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one?
The IUPAC name of (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one (CID 159688642) is (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one.
What is the SMILES notation for (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one?
The canonical SMILES for (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one is O=C1/C(=C/C2=NCc3ccccc32)Oc2c1cc1c(c2CN2CCNCC2)OCO1.
What is the InChIKey of (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one?
The InChIKey is XFWRITJJIWVCAF-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-21-16-9-20-23(29-13-28-20)17(12-26-7-5-24-6-8-26)22(16)30-19(21)10-18-15-4-2-1-3-14(15)11-25-18/h1-4,9-10,24H,5-8,11-13H2/b19-10-.
What are the key properties of (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one?
(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one has a molecular weight of 403.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one is sourced from PubChem (CID 159688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).