(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C20H18N2O4S — CID 11856843

IUPAC(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCSc1ccccc1-c1cc2ccc(N3C[C@H](CO)OC3=O)cc2c(=O)[nH]1
InChIInChI=1S/C20H18N2O4S/c1-27-18-5-3-2-4-15(18)17-8-12-6-7-13(9-16(12)19(24)21-17)22-10-14(11-23)26-20(22)25/h2-9,14,23H,10-11H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyMVCPBHJLZBIYQX-CQSZACIVSA-N
MW382.44 g/mol
LogP3.23
Rot. Bonds4

About (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11856843) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID11856843
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCSc1ccccc1-c1cc2ccc(N3C[C@H](CO)OC3=O)cc2c(=O)[nH]1
InChIInChI=1S/C20H18N2O4S/c1-27-18-5-3-2-4-15(18)17-8-12-6-7-13(9-16(12)19(24)21-17)22-10-14(11-23)26-20(22)25/h2-9,14,23H,10-11H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyMVCPBHJLZBIYQX-CQSZACIVSA-N
XLogP3.23
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-3-[3-(2-ethoxyphenyl)-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11856839
5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68684728
(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854189
5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68683176
5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethoxy)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68683360
3-[3-[2,6-bis(trifluoromethyl)phenyl]-1-oxo-2H-isoquinolin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 87539818
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
5-(hydroxymethyl)-3-naphthalen-2-yl-1,3-oxazolidin-2-one
CID 19012505
5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682559
N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide
CID 11856569
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl-[(2R,3S)-2,3,4-trihydroxybutyl]carbamic acid
CID 68685944

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11856843) is (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is CSc1ccccc1-c1cc2ccc(N3C[C@H](CO)OC3=O)cc2c(=O)[nH]1.
What is the InChIKey of (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is MVCPBHJLZBIYQX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-27-18-5-3-2-4-15(18)17-8-12-6-7-13(9-16(12)19(24)21-17)22-10-14(11-23)26-20(22)25/h2-9,14,23H,10-11H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 382.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(hydroxymethyl)-3-[3-(2-methylsulfanylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).