4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one

C19H17F3N2O3S — CID 122633990

IUPAC4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one
SMILESCN(O)Cc1cc(OCC(F)(F)F)c(-c2c[nH]c(=O)c3ccccc23)cc1S
InChIInChI=1S/C19H17F3N2O3S/c1-24(26)9-11-6-16(27-10-19(20,21)22)14(7-17(11)28)15-8-23-18(25)13-5-3-2-4-12(13)15/h2-8,26,28H,9-10H2,1H3,(H,23,25)
InChIKeyKGPQWMSLUHULJP-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.25
Rot. Bonds5

About 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one

4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one (PubChem CID 122633990) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one
PubChem CID122633990
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one
SMILESCN(O)Cc1cc(OCC(F)(F)F)c(-c2c[nH]c(=O)c3ccccc23)cc1S
InChIInChI=1S/C19H17F3N2O3S/c1-24(26)9-11-6-16(27-10-19(20,21)22)14(7-17(11)28)15-8-23-18(25)13-5-3-2-4-12(13)15/h2-8,26,28H,9-10H2,1H3,(H,23,25)
InChIKeyKGPQWMSLUHULJP-UHFFFAOYSA-N
XLogP4.25
TPSA65.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one (CID 122633990) is 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one is CN(O)Cc1cc(OCC(F)(F)F)c(-c2c[nH]c(=O)c3ccccc23)cc1S.
What is the InChIKey of 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one?
The InChIKey is KGPQWMSLUHULJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-24(26)9-11-6-16(27-10-19(20,21)22)14(7-17(11)28)15-8-23-18(25)13-5-3-2-4-12(13)15/h2-8,26,28H,9-10H2,1H3,(H,23,25).
What are the key properties of 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one?
4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one has a molecular weight of 410.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[hydroxy(methyl)amino]methyl]-5-sulfanyl-2-(2,2,2-trifluoroethoxy)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 122633990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).