bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate

C44H44N4O10 — CID 67931954

IUPACbis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate
SMILESCOc1cc2c(cc1OC)C(OC(=O)/C=C\C(=O)OC1(Oc3ccc(C#N)cc3)CN(C)CCc3cc(OC)c(OC)cc31)(Oc1ccc(C#N)cc1)CN(C)CC2
InChIInChI=1S/C44H44N4O10/c1-47-19-17-31-21-37(51-3)39(53-5)23-35(31)43(27-47,55-33-11-7-29(25-45)8-12-33)57-41(49)15-16-42(50)58-44(56-34-13-9-30(26-46)10-14-34)28-48(2)20-18-32-22-38(52-4)40(54-6)24-36(32)44/h7-16,21-24H,17-20,27-28H2,1-6H3/b16-15-
InChIKeyGNVFHWRCNADDFG-NXVVXOECSA-N
MW788.85 g/mol
LogP5.25
Rot. Bonds12

About bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate

bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate (PubChem CID 67931954) has the molecular formula C44H44N4O10 and a molecular weight of 788.85 g/mol. Its IUPAC name is bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate
PubChem CID67931954
Molecular FormulaC44H44N4O10
Molecular Weight788.85 g/mol
Exact Mass788.31
IUPAC Namebis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate
SMILESCOc1cc2c(cc1OC)C(OC(=O)/C=C\C(=O)OC1(Oc3ccc(C#N)cc3)CN(C)CCc3cc(OC)c(OC)cc31)(Oc1ccc(C#N)cc1)CN(C)CC2
InChIInChI=1S/C44H44N4O10/c1-47-19-17-31-21-37(51-3)39(53-5)23-35(31)43(27-47,55-33-11-7-29(25-45)8-12-33)57-41(49)15-16-42(50)58-44(56-34-13-9-30(26-46)10-14-34)28-48(2)20-18-32-22-38(52-4)40(54-6)24-36(32)44/h7-16,21-24H,17-20,27-28H2,1-6H3/b16-15-
InChIKeyGNVFHWRCNADDFG-NXVVXOECSA-N
XLogP5.25
TPSA162.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.85
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
CID 67930192
bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
CID 67931956
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
N-[1-(4-cyanophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 55809497
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
CID 110635813
tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
CID 86643172
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 16744865
2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
CID 102421500
2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 27440896

Frequently Asked Questions

What is the IUPAC name of bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate (CID 67931954) is bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate is COc1cc2c(cc1OC)C(OC(=O)/C=C\C(=O)OC1(Oc3ccc(C#N)cc3)CN(C)CCc3cc(OC)c(OC)cc31)(Oc1ccc(C#N)cc1)CN(C)CC2.
What is the InChIKey of bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The InChIKey is GNVFHWRCNADDFG-NXVVXOECSA-N. The full InChI is InChI=1S/C44H44N4O10/c1-47-19-17-31-21-37(51-3)39(53-5)23-35(31)43(27-47,55-33-11-7-29(25-45)8-12-33)57-41(49)15-16-42(50)58-44(56-34-13-9-30(26-46)10-14-34)28-48(2)20-18-32-22-38(52-4)40(54-6)24-36(32)44/h7-16,21-24H,17-20,27-28H2,1-6H3/b16-15-.
What are the key properties of bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate?
bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate has a molecular weight of 788.85 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67931954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).