(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid

C21H27BrN2O5 — CID 163898228

IUPAC(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid
SMILESCOCCN1CCCc2cc3c(c(Br)c21)C(C)CNC(OC(=O)/C=C/C(=O)O)C3
InChIInChI=1S/C21H27BrN2O5/c1-13-12-23-16(29-18(27)6-5-17(25)26)11-15-10-14-4-3-7-24(8-9-28-2)21(14)20(22)19(13)15/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H,25,26)/b6-5+
InChIKeyQHOGURKFQZUTAF-AATRIKPKSA-N
MW467.36 g/mol
LogP2.61
Rot. Bonds6

About (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 163898228) has the molecular formula C21H27BrN2O5 and a molecular weight of 467.36 g/mol. Its IUPAC name is (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID163898228
Molecular FormulaC21H27BrN2O5
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC Name(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid
SMILESCOCCN1CCCc2cc3c(c(Br)c21)C(C)CNC(OC(=O)/C=C/C(=O)O)C3
InChIInChI=1S/C21H27BrN2O5/c1-13-12-23-16(29-18(27)6-5-17(25)26)11-15-10-14-4-3-7-24(8-9-28-2)21(14)20(22)19(13)15/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H,25,26)/b6-5+
InChIKeyQHOGURKFQZUTAF-AATRIKPKSA-N
XLogP2.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid
CID 162328098
tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71289679
11-bromo-1-(3-methoxypropyl)-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
CID 162305457
tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667080
CID 88881122
CID 88881122
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162304843
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 167712801
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
CID 71419746
(E)-but-2-enedioic acid;11-(3-chlorophenyl)-1-propyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 158275745
11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
CID 162324819
N-[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]formamide
CID 168651977
1-(2-methoxyethyl)-3-methyl-1,4-diazepan-2-one
CID 63258997

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid (CID 163898228) is (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid is COCCN1CCCc2cc3c(c(Br)c21)C(C)CNC(OC(=O)/C=C/C(=O)O)C3.
What is the InChIKey of (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is QHOGURKFQZUTAF-AATRIKPKSA-N. The full InChI is InChI=1S/C21H27BrN2O5/c1-13-12-23-16(29-18(27)6-5-17(25)26)11-15-10-14-4-3-7-24(8-9-28-2)21(14)20(22)19(13)15/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H,25,26)/b6-5+.
What are the key properties of (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 467.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[11-bromo-1-(2-methoxyethyl)-10-methyl-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepin-7-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163898228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).