(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride

C23H17ClF7NO3 — CID 72700167

IUPAC(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)Cl)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF7NO3/c1-12(25)11-35-14-3-4-15(18(9-14)23(29,30)31)21(34)32-7-6-22(27,28)17(10-20(24)33)16-8-13(26)2-5-19(16)32/h2-5,8-10,12H,6-7,11H2,1H3/b17-10-/t12-/m1/s1
InChIKeySTJVIACOQKGCFT-HJPCULJESA-N
MW523.83 g/mol
LogP6.42
Rot. Bonds5

About (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride

(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride (PubChem CID 72700167) has the molecular formula C23H17ClF7NO3 and a molecular weight of 523.83 g/mol. Its IUPAC name is (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride.

Molecular Properties

Compound Name(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride
PubChem CID72700167
Molecular FormulaC23H17ClF7NO3
Molecular Weight523.83 g/mol
Exact Mass523.08
IUPAC Name(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)Cl)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF7NO3/c1-12(25)11-35-14-3-4-15(18(9-14)23(29,30)31)21(34)32-7-6-22(27,28)17(10-20(24)33)16-8-13(26)2-5-19(16)32/h2-5,8-10,12H,6-7,11H2,1H3/b17-10-/t12-/m1/s1
InChIKeySTJVIACOQKGCFT-HJPCULJESA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride?
The IUPAC name of (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride (CID 72700167) is (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride.
What is the SMILES notation for (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride?
The canonical SMILES for (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride is C[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)Cl)c3cc(F)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride?
The InChIKey is STJVIACOQKGCFT-HJPCULJESA-N. The full InChI is InChI=1S/C23H17ClF7NO3/c1-12(25)11-35-14-3-4-15(18(9-14)23(29,30)31)21(34)32-7-6-22(27,28)17(10-20(24)33)16-8-13(26)2-5-19(16)32/h2-5,8-10,12H,6-7,11H2,1H3/b17-10-/t12-/m1/s1.
What are the key properties of (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride?
(2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride has a molecular weight of 523.83 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetyl chloride is sourced from PubChem (CID 72700167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).