9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C23H21F2NO4S — CID 45479921

IUPAC9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2c(F)cccc2OC(COc2ccccc2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4S/c24-18-11-9-17(10-12-18)13-14-26-15-20(16-29-19-5-2-1-3-6-19)30-22-8-4-7-21(25)23(22)31(26,27)28/h1-12,20H,13-16H2
InChIKeySHLWFKBDOHURCH-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.04
Rot. Bonds6

About 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479921) has the molecular formula C23H21F2NO4S and a molecular weight of 445.49 g/mol. Its IUPAC name is 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479921
Molecular FormulaC23H21F2NO4S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2c(F)cccc2OC(COc2ccccc2)CN1CCc1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4S/c24-18-11-9-17(10-12-18)13-14-26-15-20(16-29-19-5-2-1-3-6-19)30-22-8-4-7-21(25)23(22)31(26,27)28/h1-12,20H,13-16H2
InChIKeySHLWFKBDOHURCH-UHFFFAOYSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479921) is 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)c2c(F)cccc2OC(COc2ccccc2)CN1CCc1ccc(F)cc1.
What is the InChIKey of 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is SHLWFKBDOHURCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4S/c24-18-11-9-17(10-12-18)13-14-26-15-20(16-29-19-5-2-1-3-6-19)30-22-8-4-7-21(25)23(22)31(26,27)28/h1-12,20H,13-16H2.
What are the key properties of 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 445.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).