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

C18H21BrN2O5 — CID 162324819

IUPAC11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
SMILESCN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17BrN2O.C4H4O4/c1-17-12(18)3-2-10-8-9-4-6-16-7-5-11(9)13(15)14(10)17;5-3(6)1-2-4(7)8/h8,16H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSBYJACMMFEJLU-WLHGVMLRSA-N
MW425.28 g/mol
LogP1.76
Rot. Bonds2

About 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

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 (PubChem CID 162324819) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
PubChem CID162324819
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Name11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
SMILESCN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17BrN2O.C4H4O4/c1-17-12(18)3-2-10-8-9-4-6-16-7-5-11(9)13(15)14(10)17;5-3(6)1-2-4(7)8/h8,16H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSBYJACMMFEJLU-WLHGVMLRSA-N
XLogP1.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)CCc2cc3c(c(Br)c21)CCNCC3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 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?
The InChIKey is WSBYJACMMFEJLU-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H17BrN2O.C4H4O4/c1-17-12(18)3-2-10-8-9-4-6-16-7-5-11(9)13(15)14(10)17;5-3(6)1-2-4(7)8/h8,16H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 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?
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 has a molecular weight of 425.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162324819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).