5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid

C24H24ClN3O6 — CID 131732588

IUPAC5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(C2CCNCc3cc(-c4cccnn4)ccc32)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H18ClN3.C4H6O6/c21-17-6-3-14(4-7-17)19-9-11-22-13-16-12-15(5-8-18(16)19)20-2-1-10-23-24-20;5-1(3(7)8)2(6)4(9)10/h1-8,10,12,19,22H,9,11,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXKTZZIUJXBBXSS-UHFFFAOYSA-N
MW485.92 g/mol
LogP2.30
Rot. Bonds5

About 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid

5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid (PubChem CID 131732588) has the molecular formula C24H24ClN3O6 and a molecular weight of 485.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid
PubChem CID131732588
Molecular FormulaC24H24ClN3O6
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(C2CCNCc3cc(-c4cccnn4)ccc32)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H18ClN3.C4H6O6/c21-17-6-3-14(4-7-17)19-9-11-22-13-16-12-15(5-8-18(16)19)20-2-1-10-23-24-20;5-1(3(7)8)2(6)4(9)10/h1-8,10,12,19,22H,9,11,13H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXKTZZIUJXBBXSS-UHFFFAOYSA-N
XLogP2.30
TPSA152.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-7-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965286
5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964918
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 162328219
6-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]pyridazin-3-amine
CID 66964886
5-pyridazin-3-yl-2,3-dihydro-1H-indole
CID 160964967
9-fluoro-5-naphthalen-2-yl-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965159
5-(2-fluorophenyl)-8-pyridazin-3-yloxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963705
(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
CID 162318394
7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
CID 83679545
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)naphthalene-2-carbonitrile
CID 68998513
5-(1-benzothiophen-5-yl)-8-pyrimidin-5-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964381
2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 25156308

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid (CID 131732588) is 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid is Clc1ccc(C2CCNCc3cc(-c4cccnn4)ccc32)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid?
The InChIKey is XKTZZIUJXBBXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3.C4H6O6/c21-17-6-3-14(4-7-17)19-9-11-22-13-16-12-15(5-8-18(16)19)20-2-1-10-23-24-20;5-1(3(7)8)2(6)4(9)10/h1-8,10,12,19,22H,9,11,13H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid?
5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid has a molecular weight of 485.92 g/mol, XLogP of 2.30, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 131732588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).