(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione

C28H26N2O7 — CID 125123383

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)[C@@]12C
InChIInChI=1S/C28H26N2O7/c1-12-23(33)21(14(3)31)25-22(24(12)34)28(4)19(37-25)11-18(32)20(26(28)35)13(2)29-17-10-9-15-7-5-6-8-16(15)30-27(17)36/h5-8,11,17,29,33-34H,9-10H2,1-4H3,(H,30,36)/b20-13+/t17-,28+/m1/s1
InChIKeyZUEHTDOIHXTCDJ-IUNXGVOISA-N
MW502.52 g/mol
LogP3.11
Rot. Bonds3

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 125123383) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione
PubChem CID125123383
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)[C@@]12C
InChIInChI=1S/C28H26N2O7/c1-12-23(33)21(14(3)31)25-22(24(12)34)28(4)19(37-25)11-18(32)20(26(28)35)13(2)29-17-10-9-15-7-5-6-8-16(15)30-27(17)36/h5-8,11,17,29,33-34H,9-10H2,1-4H3,(H,30,36)/b20-13+/t17-,28+/m1/s1
InChIKeyZUEHTDOIHXTCDJ-IUNXGVOISA-N
XLogP3.11
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.11
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione (CID 125123383) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is ZUEHTDOIHXTCDJ-IUNXGVOISA-N. The full InChI is InChI=1S/C28H26N2O7/c1-12-23(33)21(14(3)31)25-22(24(12)34)28(4)19(37-25)11-18(32)20(26(28)35)13(2)29-17-10-9-15-7-5-6-8-16(15)30-27(17)36/h5-8,11,17,29,33-34H,9-10H2,1-4H3,(H,30,36)/b20-13+/t17-,28+/m1/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 502.52 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 125123383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).