1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one

C26H32FNO5S — CID 157413195

IUPAC1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H32FNO5S/c1-26(2,3)21-9-6-17(14-22(21)27)15-23(29)25-20-8-7-19(33-4)16-18(20)10-12-28(25)24(30)11-13-34(5,31)32/h6-9,14,16,25H,10-13,15H2,1-5H3/t25-/m1/s1
InChIKeyBONLZRAIARIELM-RUZDIDTESA-N
MW489.61 g/mol
LogP3.80
Rot. Bonds7

About 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one

1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one (PubChem CID 157413195) has the molecular formula C26H32FNO5S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one
PubChem CID157413195
Molecular FormulaC26H32FNO5S
Molecular Weight489.61 g/mol
Exact Mass489.20
IUPAC Name1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H32FNO5S/c1-26(2,3)21-9-6-17(14-22(21)27)15-23(29)25-20-8-7-19(33-4)16-18(20)10-12-28(25)24(30)11-13-34(5,31)32/h6-9,14,16,25H,10-13,15H2,1-5H3/t25-/m1/s1
InChIKeyBONLZRAIARIELM-RUZDIDTESA-N
XLogP3.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one (CID 157413195) is 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one is COc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)[C@H]2C(=O)Cc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is BONLZRAIARIELM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H32FNO5S/c1-26(2,3)21-9-6-17(14-22(21)27)15-23(29)25-20-8-7-19(33-4)16-18(20)10-12-28(25)24(30)11-13-34(5,31)32/h6-9,14,16,25H,10-13,15H2,1-5H3/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one?
1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 489.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 157413195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).