bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride

C20H24Cl2F2N2O5 — CID 23724909

IUPACbis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride
SMILESCl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.O
InChIInChI=1S/2C10H10FNO2.2ClH.H2O/c2*11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;;/h2*1-3,8-9,12H,4-5H2;2*1H;1H2/t2*8-,9-;;;/m00.../s1
InChIKeySDEFUPMOIFOLSQ-IYLDIKPPSA-N
MW481.32 g/mol
LogP1.89
Rot. Bonds

About bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride

bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride (PubChem CID 23724909) has the molecular formula C20H24Cl2F2N2O5 and a molecular weight of 481.32 g/mol. Its IUPAC name is bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride
PubChem CID23724909
Molecular FormulaC20H24Cl2F2N2O5
Molecular Weight481.32 g/mol
Exact Mass480.10
IUPAC Namebis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride
SMILESCl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.O
InChIInChI=1S/2C10H10FNO2.2ClH.H2O/c2*11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;;/h2*1-3,8-9,12H,4-5H2;2*1H;1H2/t2*8-,9-;;;/m00.../s1
InChIKeySDEFUPMOIFOLSQ-IYLDIKPPSA-N
XLogP1.89
TPSA92.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride?
The IUPAC name of bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride (CID 23724909) is bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride.
What is the SMILES notation for bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride?
The canonical SMILES for bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride is Cl.Cl.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.Fc1cccc2c1O[C@H]1CNC[C@@H]1O2.O.
What is the InChIKey of bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride?
The InChIKey is SDEFUPMOIFOLSQ-IYLDIKPPSA-N. The full InChI is InChI=1S/2C10H10FNO2.2ClH.H2O/c2*11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7;;;/h2*1-3,8-9,12H,4-5H2;2*1H;1H2/t2*8-,9-;;;/m00.../s1.
What are the key properties of bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride?
bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride has a molecular weight of 481.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride is sourced from PubChem (CID 23724909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).