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

C21H27BrN2O6 — CID 162305457

IUPAC11-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
SMILESCOCCCN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23BrN2O2.C4H4O4/c1-22-10-2-9-20-15(21)4-3-13-11-12-5-7-19-8-6-14(12)16(18)17(13)20;5-3(6)1-2-4(7)8/h11,19H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJAWSKMZGTWRKHX-WLHGVMLRSA-N
MW483.36 g/mol
LogP2.16
Rot. Bonds6

About 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

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 (PubChem CID 162305457) has the molecular formula C21H27BrN2O6 and a molecular weight of 483.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID162305457
Molecular FormulaC21H27BrN2O6
Molecular Weight483.36 g/mol
Exact Mass482.11
IUPAC Name11-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
SMILESCOCCCN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23BrN2O2.C4H4O4/c1-22-10-2-9-20-15(21)4-3-13-11-12-5-7-19-8-6-14(12)16(18)17(13)20;5-3(6)1-2-4(7)8/h11,19H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJAWSKMZGTWRKHX-WLHGVMLRSA-N
XLogP2.16
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
1-(2-methoxyethyl)-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one
CID 58495172
(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
5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 53379749
CID 88881122
CID 88881122
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
1-(3-methoxypropyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711072
(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
3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725792
(E)-but-2-enedioic acid;11-chloro-2,3,4,6,7,8,9,10-octahydro-1H-pyrido[2,3-h][3]benzazepine
CID 169425399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 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?
The InChIKey is JAWSKMZGTWRKHX-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H23BrN2O2.C4H4O4/c1-22-10-2-9-20-15(21)4-3-13-11-12-5-7-19-8-6-14(12)16(18)17(13)20;5-3(6)1-2-4(7)8/h11,19H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 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?
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 has a molecular weight of 483.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162305457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).