(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate

C18H21F2NO5S — CID 90748392

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C18H21F2NO5S/c19-18(20,8-13-6-9-1-2-10(13)5-9)27(24,25)26-21-16(22)14-11-3-4-12(7-11)15(14)17(21)23/h3-4,9-13,22-23H,1-2,5-8H2
InChIKeyVWAVEJVSTXOPGX-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.22
Rot. Bonds5

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate (PubChem CID 90748392) has the molecular formula C18H21F2NO5S and a molecular weight of 401.43 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
PubChem CID90748392
Molecular FormulaC18H21F2NO5S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)CC1CC2CCC1C2
InChIInChI=1S/C18H21F2NO5S/c19-18(20,8-13-6-9-1-2-10(13)5-9)27(24,25)26-21-16(22)14-11-3-4-12(7-11)15(14)17(21)23/h3-4,9-13,22-23H,1-2,5-8H2
InChIKeyVWAVEJVSTXOPGX-UHFFFAOYSA-N
XLogP3.22
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate (CID 90748392) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)CC1CC2CCC1C2.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The InChIKey is VWAVEJVSTXOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO5S/c19-18(20,8-13-6-9-1-2-10(13)5-9)27(24,25)26-21-16(22)14-11-3-4-12(7-11)15(14)17(21)23/h3-4,9-13,22-23H,1-2,5-8H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate has a molecular weight of 401.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 90748392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).