[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol

C13H18FNO4S — CID 45479937

IUPAC[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol
SMILESCCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1
InChIKeyUPXVGQPDGOIDHT-SNVBAGLBSA-N
MW303.35 g/mol
LogP1.37
Rot. Bonds4

About [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol

[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol (PubChem CID 45479937) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol
PubChem CID45479937
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol
SMILESCCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1
InChIKeyUPXVGQPDGOIDHT-SNVBAGLBSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol?
The IUPAC name of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol (CID 45479937) is [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol.
What is the SMILES notation for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol?
The canonical SMILES for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol is CCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol?
The InChIKey is UPXVGQPDGOIDHT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-2-3-7-15-8-10(9-16)19-12-6-4-5-11(14)13(12)20(15,17)18/h4-6,10,16H,2-3,7-9H2,1H3/t10-/m1/s1.
What are the key properties of [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol?
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol has a molecular weight of 303.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl]methanol is sourced from PubChem (CID 45479937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).