(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one

C22H23N3O2 — CID 13090345

IUPAC(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
SMILESCCN1CCN(C(=O)/C=C2\c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C22H23N3O2/c1-2-24-11-13-25(14-12-24)21(26)15-19-16-7-3-4-9-18(16)22(27)23-20-10-6-5-8-17(19)20/h3-10,15H,2,11-14H2,1H3,(H,23,27)/b19-15-
InChIKeyRZRQPJZEQVLHMJ-CYVLTUHYSA-N
MW361.44 g/mol
LogP2.85
Rot. Bonds2

About (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one

(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one (PubChem CID 13090345) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
PubChem CID13090345
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
SMILESCCN1CCN(C(=O)/C=C2\c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C22H23N3O2/c1-2-24-11-13-25(14-12-24)21(26)15-19-16-7-3-4-9-18(16)22(27)23-20-10-6-5-8-17(19)20/h3-10,15H,2,11-14H2,1H3,(H,23,27)/b19-15-
InChIKeyRZRQPJZEQVLHMJ-CYVLTUHYSA-N
XLogP2.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one?
The IUPAC name of (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one (CID 13090345) is (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one.
What is the SMILES notation for (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one?
The canonical SMILES for (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one is CCN1CCN(C(=O)/C=C2\c3ccccc3NC(=O)c3ccccc32)CC1.
What is the InChIKey of (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one?
The InChIKey is RZRQPJZEQVLHMJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-2-24-11-13-25(14-12-24)21(26)15-19-16-7-3-4-9-18(16)22(27)23-20-10-6-5-8-17(19)20/h3-10,15H,2,11-14H2,1H3,(H,23,27)/b19-15-.
What are the key properties of (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one?
(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one has a molecular weight of 361.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one is sourced from PubChem (CID 13090345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).