2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide

C46H37F2N5O2S — CID 70160378

IUPAC2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21
InChIInChI=1S/C46H37F2N5O2S/c1-32-42(56-43(51-32)33-16-6-2-7-17-33)44(55)53-27-26-45(47,48)39(38-24-14-15-25-40(38)53)28-41(54)49-29-37-30-52(31-50-37)46(34-18-8-3-9-19-34,35-20-10-4-11-21-35)36-22-12-5-13-23-36/h2-25,28,30-31H,26-27,29H2,1H3,(H,49,54)
InChIKeyIKUNTKMHDBYCRV-UHFFFAOYSA-N
MW761.90 g/mol
LogP9.54
Rot. Bonds9

About 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide

2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide (PubChem CID 70160378) has the molecular formula C46H37F2N5O2S and a molecular weight of 761.90 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide
PubChem CID70160378
Molecular FormulaC46H37F2N5O2S
Molecular Weight761.90 g/mol
Exact Mass761.26
IUPAC Name2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21
InChIInChI=1S/C46H37F2N5O2S/c1-32-42(56-43(51-32)33-16-6-2-7-17-33)44(55)53-27-26-45(47,48)39(38-24-14-15-25-40(38)53)28-41(54)49-29-37-30-52(31-50-37)46(34-18-8-3-9-19-34,35-20-10-4-11-21-35)36-22-12-5-13-23-36/h2-25,28,30-31H,26-27,29H2,1H3,(H,49,54)
InChIKeyIKUNTKMHDBYCRV-UHFFFAOYSA-N
XLogP9.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.90
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide (CID 70160378) is 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)C(=CC(=O)NCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21.
What is the InChIKey of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide?
The InChIKey is IKUNTKMHDBYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37F2N5O2S/c1-32-42(56-43(51-32)33-16-6-2-7-17-33)44(55)53-27-26-45(47,48)39(38-24-14-15-25-40(38)53)28-41(54)49-29-37-30-52(31-50-37)46(34-18-8-3-9-19-34,35-20-10-4-11-21-35)36-22-12-5-13-23-36/h2-25,28,30-31H,26-27,29H2,1H3,(H,49,54).
What are the key properties of 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide?
2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide has a molecular weight of 761.90 g/mol, XLogP of 9.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(1-tritylimidazol-4-yl)methyl]acetamide is sourced from PubChem (CID 70160378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).