dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol

C32H42Cl2N2O6Zn — CID 157126518

IUPACdichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol
SMILESCC1CCc2ccc(O)cc2NC1.CCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc3c(cc12)CCC(C)CN3.Cl[Zn]Cl
InChIInChI=1S/C15H17NO2.C11H15NO.C6H10O3.2ClH.Zn/c1-9-3-4-11-6-12-10(2)5-15(17)18-14(12)7-13(11)16-8-9;1-8-2-3-9-4-5-10(13)6-11(9)12-7-8;1-3-9-6(8)4-5(2)7;;;/h5-7,9,16H,3-4,8H2,1-2H3;4-6,8,12-13H,2-3,7H2,1H3;3-4H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKeyAIOJGQVJVXLLMJ-UHFFFAOYSA-L
MW686.99 g/mol
LogP7.39
Rot. Bonds3

About dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol

dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol (PubChem CID 157126518) has the molecular formula C32H42Cl2N2O6Zn and a molecular weight of 686.99 g/mol. Its IUPAC name is dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol.

Molecular Properties

Compound Namedichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol
PubChem CID157126518
Molecular FormulaC32H42Cl2N2O6Zn
Molecular Weight686.99 g/mol
Exact Mass684.17
IUPAC Namedichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol
SMILESCC1CCc2ccc(O)cc2NC1.CCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc3c(cc12)CCC(C)CN3.Cl[Zn]Cl
InChIInChI=1S/C15H17NO2.C11H15NO.C6H10O3.2ClH.Zn/c1-9-3-4-11-6-12-10(2)5-15(17)18-14(12)7-13(11)16-8-9;1-8-2-3-9-4-5-10(13)6-11(9)12-7-8;1-3-9-6(8)4-5(2)7;;;/h5-7,9,16H,3-4,8H2,1-2H3;4-6,8,12-13H,2-3,7H2,1H3;3-4H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKeyAIOJGQVJVXLLMJ-UHFFFAOYSA-L
XLogP7.39
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol with MolForge

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Related Compounds

benzene-1,3-diol;3-chloro-4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-hydroxy-4-methylchromen-2-one
CID 159980693
ethyl 3-oxobutanoate;4-methyl-7,8-dihydro-6H-chromene-2,5-dione
CID 161007213
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 129390994
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
N-methyl-N-(4-methylcyclohexyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27859428
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
CID 115073526
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite
CID 161113423

Frequently Asked Questions

What is the IUPAC name of dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol?
The IUPAC name of dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol (CID 157126518) is dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol.
What is the SMILES notation for dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol?
The canonical SMILES for dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol is CC1CCc2ccc(O)cc2NC1.CCOC(=O)CC(C)=O.Cc1cc(=O)oc2cc3c(cc12)CCC(C)CN3.Cl[Zn]Cl.
What is the InChIKey of dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol?
The InChIKey is AIOJGQVJVXLLMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H17NO2.C11H15NO.C6H10O3.2ClH.Zn/c1-9-3-4-11-6-12-10(2)5-15(17)18-14(12)7-13(11)16-8-9;1-8-2-3-9-4-5-10(13)6-11(9)12-7-8;1-3-9-6(8)4-5(2)7;;;/h5-7,9,16H,3-4,8H2,1-2H3;4-6,8,12-13H,2-3,7H2,1H3;3-4H2,1-2H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol?
dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol has a molecular weight of 686.99 g/mol, XLogP of 7.39, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozinc;4,8-dimethyl-7,8,9,10-tetrahydro-6H-pyrano[3,2-h][1]benzazepin-2-one;ethyl 3-oxobutanoate;3-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ol is sourced from PubChem (CID 157126518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).