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

C23H20F10N2O4 — CID 46103417

IUPAC2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=C(N1CCCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H20F10N2O4/c24-20(25,22(29,30)23(31,32)33)19(37)35-7-1-6-34(8-9-35)11-16-10-17(36)18(13-38-16)39-12-14-2-4-15(5-3-14)21(26,27)28/h2-5,10,13H,1,6-9,11-12H2
InChIKeyNQRHVGQESGTEHC-UHFFFAOYSA-N
MW578.40 g/mol
LogP5.10
Rot. Bonds7

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

2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 46103417) has the molecular formula C23H20F10N2O4 and a molecular weight of 578.40 g/mol. Its IUPAC name is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID46103417
Molecular FormulaC23H20F10N2O4
Molecular Weight578.40 g/mol
Exact Mass578.13
IUPAC Name2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=C(N1CCCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H20F10N2O4/c24-20(25,22(29,30)23(31,32)33)19(37)35-7-1-6-34(8-9-35)11-16-10-17(36)18(13-38-16)39-12-14-2-4-15(5-3-14)21(26,27)28/h2-5,10,13H,1,6-9,11-12H2
InChIKeyNQRHVGQESGTEHC-UHFFFAOYSA-N
XLogP5.10
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]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

CID 49656174
CID 49656174
CID 42227166
CID 42227166
CID 42227276
CID 42227276
CID 46083925
CID 46083925
CID 46083990
CID 46083990
CID 46083992
CID 46083992
CID 46103386
CID 46103386
CID 46103416
CID 46103416
CID 46103418
CID 46103418
CID 46103422
CID 46103422
CID 46103432
CID 46103432
CID 46103444
CID 46103444

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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 46103417) is 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methoxy]pyran-4-one is O=C(N1CCCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is NQRHVGQESGTEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F10N2O4/c24-20(25,22(29,30)23(31,32)33)19(37)35-7-1-6-34(8-9-35)11-16-10-17(36)18(13-38-16)39-12-14-2-4-15(5-3-14)21(26,27)28/h2-5,10,13H,1,6-9,11-12H2.
What are the key properties of 2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 578.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 46103417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).