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

C23H23F7N2O4S — CID 46103444

IUPAC2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C23H23F7N2O4S/c1-37-17-5-3-15(4-6-17)13-36-19-14-35-16(11-18(19)33)12-31-7-2-8-32(10-9-31)20(34)21(24,25)22(26,27)23(28,29)30/h3-6,11,14H,2,7-10,12-13H2,1H3
InChIKeyOYDZMQMBYNBNGN-UHFFFAOYSA-N
MW556.50 g/mol
LogP4.81
Rot. Bonds8

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

2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (PubChem CID 46103444) has the molecular formula C23H23F7N2O4S and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
PubChem CID46103444
Molecular FormulaC23H23F7N2O4S
Molecular Weight556.50 g/mol
Exact Mass556.13
IUPAC Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1
InChIInChI=1S/C23H23F7N2O4S/c1-37-17-5-3-15(4-6-17)13-36-19-14-35-16(11-18(19)33)12-31-7-2-8-32(10-9-31)20(34)21(24,25)22(26,27)23(28,29)30/h3-6,11,14H,2,7-10,12-13H2,1H3
InChIKeyOYDZMQMBYNBNGN-UHFFFAOYSA-N
XLogP4.81
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one (CID 46103444) is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is CSc1ccc(COc2coc(CN3CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)cc2=O)cc1.
What is the InChIKey of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
The InChIKey is OYDZMQMBYNBNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O4S/c1-37-17-5-3-15(4-6-17)13-36-19-14-35-16(11-18(19)33)12-31-7-2-8-32(10-9-31)20(34)21(24,25)22(26,27)23(28,29)30/h3-6,11,14H,2,7-10,12-13H2,1H3.
What are the key properties of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one?
2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one has a molecular weight of 556.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).