4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole

C26H21FN2O5S — CID 16649789

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(F)cc2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C26H21FN2O5S/c27-20-7-5-18(6-8-20)24-28-25(26(34-24)29-12-11-17-3-1-2-4-19(17)16-29)35(30,31)21-9-10-22-23(15-21)33-14-13-32-22/h1-10,15H,11-14,16H2
InChIKeyASYPUXBXNXEZHI-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.65
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole (PubChem CID 16649789) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole
PubChem CID16649789
Molecular FormulaC26H21FN2O5S
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(F)cc2)oc1N1CCc2ccccc2C1
InChIInChI=1S/C26H21FN2O5S/c27-20-7-5-18(6-8-20)24-28-25(26(34-24)29-12-11-17-3-1-2-4-19(17)16-29)35(30,31)21-9-10-22-23(15-21)33-14-13-32-22/h1-10,15H,11-14,16H2
InChIKeyASYPUXBXNXEZHI-UHFFFAOYSA-N
XLogP4.65
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole (CID 16649789) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole is O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccc(F)cc2)oc1N1CCc2ccccc2C1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is ASYPUXBXNXEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c27-20-7-5-18(6-8-20)24-28-25(26(34-24)29-12-11-17-3-1-2-4-19(17)16-29)35(30,31)21-9-10-22-23(15-21)33-14-13-32-22/h1-10,15H,11-14,16H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 492.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 16649789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).