(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one

C25H24F5NO3 — CID 71174743

IUPAC(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one
SMILESCCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(C)=O)c3cc(C)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F5NO3/c1-4-11-34-17-6-7-18(21(14-17)25(28,29)30)23(33)31-10-9-24(26,27)20(13-16(3)32)19-12-15(2)5-8-22(19)31/h5-8,12-14H,4,9-11H2,1-3H3/b20-13-
InChIKeyWWWPHKSLNRZVCB-MOSHPQCFSA-N
MW481.46 g/mol
LogP6.46
Rot. Bonds5

About (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one

(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one (PubChem CID 71174743) has the molecular formula C25H24F5NO3 and a molecular weight of 481.46 g/mol. Its IUPAC name is (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one
PubChem CID71174743
Molecular FormulaC25H24F5NO3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one
SMILESCCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(C)=O)c3cc(C)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F5NO3/c1-4-11-34-17-6-7-18(21(14-17)25(28,29)30)23(33)31-10-9-24(26,27)20(13-16(3)32)19-12-15(2)5-8-22(19)31/h5-8,12-14H,4,9-11H2,1-3H3/b20-13-
InChIKeyWWWPHKSLNRZVCB-MOSHPQCFSA-N
XLogP6.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one (CID 71174743) is (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one is CCCOc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(C)=O)c3cc(C)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one?
The InChIKey is WWWPHKSLNRZVCB-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H24F5NO3/c1-4-11-34-17-6-7-18(21(14-17)25(28,29)30)23(33)31-10-9-24(26,27)20(13-16(3)32)19-12-15(2)5-8-22(19)31/h5-8,12-14H,4,9-11H2,1-3H3/b20-13-.
What are the key properties of (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one?
(1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one has a molecular weight of 481.46 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[4,4-difluoro-7-methyl-1-[4-propoxy-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]propan-2-one is sourced from PubChem (CID 71174743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).