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

C19H25F2NO6S — CID 90818018

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)COCC1CCCCCC1
InChIInChI=1S/C19H25F2NO6S/c20-19(21,11-27-10-12-5-3-1-2-4-6-12)29(25,26)28-22-17(23)15-13-7-8-14(9-13)16(15)18(22)24/h7-8,12-14,23-24H,1-6,9-11H2
InChIKeyHNJRPCAVBIAIKG-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.38
Rot. Bonds7

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate (PubChem CID 90818018) has the molecular formula C19H25F2NO6S and a molecular weight of 433.47 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-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-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
PubChem CID90818018
Molecular FormulaC19H25F2NO6S
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)COCC1CCCCCC1
InChIInChI=1S/C19H25F2NO6S/c20-19(21,11-27-10-12-5-3-1-2-4-6-12)29(25,26)28-22-17(23)15-13-7-8-14(9-13)16(15)18(22)24/h7-8,12-14,23-24H,1-6,9-11H2
InChIKeyHNJRPCAVBIAIKG-UHFFFAOYSA-N
XLogP3.38
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(cycloheptylmethoxy)-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-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate (CID 90818018) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-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-(cycloheptylmethoxy)-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-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)COCC1CCCCCC1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate?
The InChIKey is HNJRPCAVBIAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO6S/c20-19(21,11-27-10-12-5-3-1-2-4-6-12)29(25,26)28-22-17(23)15-13-7-8-14(9-13)16(15)18(22)24/h7-8,12-14,23-24H,1-6,9-11H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate has a molecular weight of 433.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(cycloheptylmethoxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 90818018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).