2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium

C25H35FNO5S+ — CID 59097077

IUPAC2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium
SMILESCC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(OCCOCC[N+](C)(C)C)cc2)[C@H]1O
InChIInChI=1S/C25H35FNO5S/c1-25(2)17-33(29,30)22-11-8-19(26)16-21(22)23(24(25)28)18-6-9-20(10-7-18)32-15-14-31-13-12-27(3,4)5/h6-11,16,23-24,28H,12-15,17H2,1-5H3/q+1/t23-,24-/m1/s1
InChIKeyIWCKIAQDAAPKJL-DNQXCXABSA-N
MW480.62 g/mol
LogP3.23
Rot. Bonds8

About 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium

2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 59097077) has the molecular formula C25H35FNO5S+ and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium
PubChem CID59097077
Molecular FormulaC25H35FNO5S+
Molecular Weight480.62 g/mol
Exact Mass480.22
IUPAC Name2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium
SMILESCC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(OCCOCC[N+](C)(C)C)cc2)[C@H]1O
InChIInChI=1S/C25H35FNO5S/c1-25(2)17-33(29,30)22-11-8-19(26)16-21(22)23(24(25)28)18-6-9-20(10-7-18)32-15-14-31-13-12-27(3,4)5/h6-11,16,23-24,28H,12-15,17H2,1-5H3/q+1/t23-,24-/m1/s1
InChIKeyIWCKIAQDAAPKJL-DNQXCXABSA-N
XLogP3.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium (CID 59097077) is 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium is CC1(C)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(OCCOCC[N+](C)(C)C)cc2)[C@H]1O.
What is the InChIKey of 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is IWCKIAQDAAPKJL-DNQXCXABSA-N. The full InChI is InChI=1S/C25H35FNO5S/c1-25(2)17-33(29,30)22-11-8-19(26)16-21(22)23(24(25)28)18-6-9-20(10-7-18)32-15-14-31-13-12-27(3,4)5/h6-11,16,23-24,28H,12-15,17H2,1-5H3/q+1/t23-,24-/m1/s1.
What are the key properties of 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 480.62 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4R,5R)-7-fluoro-4-hydroxy-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 59097077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).