(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

C14H13FN2O3S — CID 168677612

IUPAC(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc2cnccc2c1
InChIInChI=1S/C14H13FN2O3S/c15-21(19,20)9-10-5-14(18)17(8-10)13-2-1-12-7-16-4-3-11(12)6-13/h1-4,6-7,10H,5,8-9H2
InChIKeyOWORSWWCSYVHDB-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.89
Rot. Bonds3

About (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (PubChem CID 168677612) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
PubChem CID168677612
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc2cnccc2c1
InChIInChI=1S/C14H13FN2O3S/c15-21(19,20)9-10-5-14(18)17(8-10)13-2-1-12-7-16-4-3-11(12)6-13/h1-4,6-7,10H,5,8-9H2
InChIKeyOWORSWWCSYVHDB-UHFFFAOYSA-N
XLogP1.89
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676311
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
(5-oxo-1-quinolin-3-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677584
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[5-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677509
[1-(3H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677060
[5-oxo-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677464
[5-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677572
[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677047

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The IUPAC name of (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (CID 168677612) is (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.
What is the SMILES notation for (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The canonical SMILES for (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccc2cnccc2c1.
What is the InChIKey of (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The InChIKey is OWORSWWCSYVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c15-21(19,20)9-10-5-14(18)17(8-10)13-2-1-12-7-16-4-3-11(12)6-13/h1-4,6-7,10H,5,8-9H2.
What are the key properties of (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride has a molecular weight of 308.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is sourced from PubChem (CID 168677612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).