(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one

C24H24N2O3 — CID 161320110

IUPAC(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/C2=CCc3ccccc32)Oc2c1ccc(O)c2CN1CCCNCC1
InChIInChI=1S/C24H24N2O3/c27-21-9-8-19-23(28)22(14-17-7-6-16-4-1-2-5-18(16)17)29-24(19)20(21)15-26-12-3-10-25-11-13-26/h1-2,4-5,7-9,14,25,27H,3,6,10-13,15H2/b22-14-
InChIKeyADRJRVCCBJIGRS-HMAPJEAMSA-N
MW388.47 g/mol
LogP3.29
Rot. Bonds3

About (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one

(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one (PubChem CID 161320110) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
PubChem CID161320110
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/C2=CCc3ccccc32)Oc2c1ccc(O)c2CN1CCCNCC1
InChIInChI=1S/C24H24N2O3/c27-21-9-8-19-23(28)22(14-17-7-6-16-4-1-2-5-18(16)17)29-24(19)20(21)15-26-12-3-10-25-11-13-26/h1-2,4-5,7-9,14,25,27H,3,6,10-13,15H2/b22-14-
InChIKeyADRJRVCCBJIGRS-HMAPJEAMSA-N
XLogP3.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 160668750
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one
CID 162102308
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(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
2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123829725
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123699450

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one (CID 161320110) is (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/C2=CCc3ccccc32)Oc2c1ccc(O)c2CN1CCCNCC1.
What is the InChIKey of (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is ADRJRVCCBJIGRS-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-21-9-8-19-23(28)22(14-17-7-6-16-4-1-2-5-18(16)17)29-24(19)20(21)15-26-12-3-10-25-11-13-26/h1-2,4-5,7-9,14,25,27H,3,6,10-13,15H2/b22-14-.
What are the key properties of (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one?
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 388.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 161320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).