1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)

C29H31N3O9 — CID 6450754

IUPAC1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)
SMILESCN1CCN(CC(=O)N2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N3O.2C4H4O4/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;2*5-3(6)1-2-4(7)8/h2-11H,12-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyMTYJIIFMSSUMKW-LVEZLNDCSA-N
MW565.58 g/mol
LogP2.51
Rot. Bonds6

About 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)

1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid) (PubChem CID 6450754) has the molecular formula C29H31N3O9 and a molecular weight of 565.58 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)
PubChem CID6450754
Molecular FormulaC29H31N3O9
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC Name1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)
SMILESCN1CCN(CC(=O)N2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N3O.2C4H4O4/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;2*5-3(6)1-2-4(7)8/h2-11H,12-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyMTYJIIFMSSUMKW-LVEZLNDCSA-N
XLogP2.51
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid) (CID 6450754) is 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid) is CN1CCN(CC(=O)N2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)?
The InChIKey is MTYJIIFMSSUMKW-LVEZLNDCSA-N. The full InChI is InChI=1S/C21H23N3O.2C4H4O4/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;2*5-3(6)1-2-4(7)8/h2-11H,12-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid)?
1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid) has a molecular weight of 565.58 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6450754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).