5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one

C26H29F7N2O4 — CID 46103432

IUPAC5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C26H29F7N2O4/c1-23(2,3)18-7-5-17(6-8-18)15-39-21-16-38-19(13-20(21)36)14-34-9-4-10-35(12-11-34)22(37)24(27,28)25(29,30)26(31,32)33/h5-8,13,16H,4,9-12,14-15H2,1-3H3
InChIKeyDNHWBGPHVPPWAQ-UHFFFAOYSA-N
MW566.51 g/mol
LogP5.38
Rot. Bonds7

About 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one

5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one (PubChem CID 46103432) has the molecular formula C26H29F7N2O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
PubChem CID46103432
Molecular FormulaC26H29F7N2O4
Molecular Weight566.51 g/mol
Exact Mass566.20
IUPAC Name5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
SMILESCC(C)(C)c1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C26H29F7N2O4/c1-23(2,3)18-7-5-17(6-8-18)15-39-21-16-38-19(13-20(21)36)14-34-9-4-10-35(12-11-34)22(37)24(27,28)25(29,30)26(31,32)33/h5-8,13,16H,4,9-12,14-15H2,1-3H3
InChIKeyDNHWBGPHVPPWAQ-UHFFFAOYSA-N
XLogP5.38
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46103641
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46083977
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103527
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 98414262
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one (CID 46103432) is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one is CC(C)(C)c1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one?
The InChIKey is DNHWBGPHVPPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N2O4/c1-23(2,3)18-7-5-17(6-8-18)15-39-21-16-38-19(13-20(21)36)14-34-9-4-10-35(12-11-34)22(37)24(27,28)25(29,30)26(31,32)33/h5-8,13,16H,4,9-12,14-15H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one?
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one has a molecular weight of 566.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).