methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

C21H18BrF2NO3 — CID 131726218

IUPACmethyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(Br)cc2C)CCC1(F)F
InChIInChI=1S/C21H18BrF2NO3/c1-13-11-14(22)7-8-15(13)20(27)25-10-9-21(23,24)17(12-19(26)28-2)16-5-3-4-6-18(16)25/h3-8,11-12H,9-10H2,1-2H3/b17-12-
InChIKeyWUMBSYFQGUCRLV-ATVHPVEESA-N
MW450.28 g/mol
LogP5.00
Rot. Bonds2

About methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (PubChem CID 131726218) has the molecular formula C21H18BrF2NO3 and a molecular weight of 450.28 g/mol. Its IUPAC name is methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
PubChem CID131726218
Molecular FormulaC21H18BrF2NO3
Molecular Weight450.28 g/mol
Exact Mass449.04
IUPAC Namemethyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(Br)cc2C)CCC1(F)F
InChIInChI=1S/C21H18BrF2NO3/c1-13-11-14(22)7-8-15(13)20(27)25-10-9-21(23,24)17(12-19(26)28-2)16-5-3-4-6-18(16)25/h3-8,11-12H,9-10H2,1-2H3/b17-12-
InChIKeyWUMBSYFQGUCRLV-ATVHPVEESA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (CID 131726218) is methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is COC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(Br)cc2C)CCC1(F)F.
What is the InChIKey of methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The InChIKey is WUMBSYFQGUCRLV-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18BrF2NO3/c1-13-11-14(22)7-8-15(13)20(27)25-10-9-21(23,24)17(12-19(26)28-2)16-5-3-4-6-18(16)25/h3-8,11-12H,9-10H2,1-2H3/b17-12-.
What are the key properties of methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate has a molecular weight of 450.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[1-(4-bromo-2-methylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is sourced from PubChem (CID 131726218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).