3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

C19H24F2N2O2S — CID 69260798

About 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69260798) has the molecular formula C19H24F2N2O2S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
• PubChem CID: 69260798
• Molecular Formula: C19H24F2N2O2S
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.15
• IUPAC Name: 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
• SMILES: CNCCC[C@@H]1Cc2cc(F)ccc2N(c2ccc(C)cc2F)S1(O)O
• InChI: InChI=1S/C19H24F2N2O2S/c1-13-5-7-19(17(21)10-13)23-18-8-6-15(20)11-14(18)12-16(26(23,24)25)4-3-9-22-2/h5-8,10-11,16,22,24-25H,3-4,9,12H2,1-2H3/t16-/m1/s1
• InChIKey: HKELDBYGCBZNFT-MRXNPFEDSA-N
• XLogP: 5.00
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?

The IUPAC name of 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 69260798) is 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?

The canonical SMILES for 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCC[C@@H]1Cc2cc(F)ccc2N(c2ccc(C)cc2F)S1(O)O.

What is the InChIKey of 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?

The InChIKey is HKELDBYGCBZNFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F2N2O2S/c1-13-5-7-19(17(21)10-13)23-18-8-6-15(20)11-14(18)12-16(26(23,24)25)4-3-9-22-2/h5-8,10-11,16,22,24-25H,3-4,9,12H2,1-2H3/t16-/m1/s1.

What are the key properties of 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?

3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 382.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69260798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).