4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one

C24H24N4O5S — CID 50824491

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C24H24N4O5S/c29-23-15-32-21-9-8-19(34(30,31)27-11-10-16-4-1-2-5-18(16)13-27)12-20(21)28(23)14-22-25-24(33-26-22)17-6-3-7-17/h1-2,4-5,8-9,12,17H,3,6-7,10-11,13-15H2
InChIKeyYPNDWSFLZFGEFK-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.01
Rot. Bonds5

About 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one (PubChem CID 50824491) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
PubChem CID50824491
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C24H24N4O5S/c29-23-15-32-21-9-8-19(34(30,31)27-11-10-16-4-1-2-5-18(16)13-27)12-20(21)28(23)14-22-25-24(33-26-22)17-6-3-7-17/h1-2,4-5,8-9,12,17H,3,6-7,10-11,13-15H2
InChIKeyYPNDWSFLZFGEFK-UHFFFAOYSA-N
XLogP3.01
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one (CID 50824491) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2N1Cc1noc(C2CCC2)n1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one?
The InChIKey is YPNDWSFLZFGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c29-23-15-32-21-9-8-19(34(30,31)27-11-10-16-4-1-2-5-18(16)13-27)12-20(21)28(23)14-22-25-24(33-26-22)17-6-3-7-17/h1-2,4-5,8-9,12,17H,3,6-7,10-11,13-15H2.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one has a molecular weight of 480.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).