N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C23H23F3N2O6S — CID 22048309

IUPACN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3
InChIKeySQOFJIGIVHYGSA-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.21
Rot. Bonds9

About N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 22048309) has the molecular formula C23H23F3N2O6S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID22048309
Molecular FormulaC23H23F3N2O6S
Molecular Weight512.51 g/mol
Exact Mass512.12
IUPAC NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3
InChIKeySQOFJIGIVHYGSA-UHFFFAOYSA-N
XLogP4.21
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 22048309) is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SQOFJIGIVHYGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3.
What are the key properties of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 512.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 22048309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).