(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione

C25H21N3O7 — CID 171135583

IUPAC(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4[nH]c(=O)[nH]c4c3)C(=O)[C@@]12C
InChIInChI=1S/C25H21N3O7/c1-9-20(31)18(11(3)29)22-19(21(9)32)25(4)16(35-22)8-15(30)17(23(25)33)10(2)26-12-5-6-13-14(7-12)28-24(34)27-13/h5-8,26,31-32H,1-4H3,(H2,27,28,34)/t25-/m0/s1
InChIKeyOSKYPAPAFUGYIX-VWLOTQADSA-N
MW475.46 g/mol
LogP2.85
Rot. Bonds3

About (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 171135583) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
PubChem CID171135583
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4[nH]c(=O)[nH]c4c3)C(=O)[C@@]12C
InChIInChI=1S/C25H21N3O7/c1-9-20(31)18(11(3)29)22-19(21(9)32)25(4)16(35-22)8-15(30)17(23(25)33)10(2)26-12-5-6-13-14(7-12)28-24(34)27-13/h5-8,26,31-32H,1-4H3,(H2,27,28,34)/t25-/m0/s1
InChIKeyOSKYPAPAFUGYIX-VWLOTQADSA-N
XLogP2.85
TPSA161.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-hydroxybenzoic acid
CID 171138486
4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
CID 163032890
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135459
2-[[2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 110207278
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 163091148
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione (CID 171135583) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4[nH]c(=O)[nH]c4c3)C(=O)[C@@]12C.
What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is OSKYPAPAFUGYIX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N3O7/c1-9-20(31)18(11(3)29)22-19(21(9)32)25(4)16(35-22)8-15(30)17(23(25)33)10(2)26-12-5-6-13-14(7-12)28-24(34)27-13/h5-8,26,31-32H,1-4H3,(H2,27,28,34)/t25-/m0/s1.
What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 475.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 171135583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).