(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide

C15H17BrN2O4 — CID 69032242

IUPAC(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide
SMILESBr.O=C(O)/C=C/c1cccc2c1C(=O)N1CCNCC1CO2
InChIInChI=1S/C15H16N2O4.BrH/c18-13(19)5-4-10-2-1-3-12-14(10)15(20)17-7-6-16-8-11(17)9-21-12;/h1-5,11,16H,6-9H2,(H,18,19);1H/b5-4+;
InChIKeyRLRUBZUGXAXCOK-FXRZFVDSSA-N
MW369.22 g/mol
LogP1.17
Rot. Bonds2

About (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide

(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide (PubChem CID 69032242) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide.

Molecular Properties

Compound Name(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide
PubChem CID69032242
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide
SMILESBr.O=C(O)/C=C/c1cccc2c1C(=O)N1CCNCC1CO2
InChIInChI=1S/C15H16N2O4.BrH/c18-13(19)5-4-10-2-1-3-12-14(10)15(20)17-7-6-16-8-11(17)9-21-12;/h1-5,11,16H,6-9H2,(H,18,19);1H/b5-4+;
InChIKeyRLRUBZUGXAXCOK-FXRZFVDSSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide?
The IUPAC name of (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide (CID 69032242) is (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide.
What is the SMILES notation for (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide?
The canonical SMILES for (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide is Br.O=C(O)/C=C/c1cccc2c1C(=O)N1CCNCC1CO2.
What is the InChIKey of (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide?
The InChIKey is RLRUBZUGXAXCOK-FXRZFVDSSA-N. The full InChI is InChI=1S/C15H16N2O4.BrH/c18-13(19)5-4-10-2-1-3-12-14(10)15(20)17-7-6-16-8-11(17)9-21-12;/h1-5,11,16H,6-9H2,(H,18,19);1H/b5-4+;.
What are the key properties of (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide?
(E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide has a molecular weight of 369.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-10-yl)prop-2-enoic acid;hydrobromide is sourced from PubChem (CID 69032242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).