4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

C14H16FN3O3S — CID 67243195

IUPAC4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCNC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(F)c23)C1
InChIInChI=1S/C14H16FN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19)
InChIKeyORKCYMFPRCJTEE-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.65
Rot. Bonds3

About 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (PubChem CID 67243195) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
PubChem CID67243195
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCNC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(F)c23)C1
InChIInChI=1S/C14H16FN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19)
InChIKeyORKCYMFPRCJTEE-UHFFFAOYSA-N
XLogP0.65
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243952
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242495
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
5-[[(2R)-2-cyclopropyl-1,4-diazepan-1-yl]sulfonyl]-4-fluoro-2H-isoquinolin-1-one;sulfuric acid
CID 166728839
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242815

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (CID 67243195) is 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is CNC1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(F)c23)C1.
What is the InChIKey of 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The InChIKey is ORKCYMFPRCJTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19).
What are the key properties of 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one has a molecular weight of 325.37 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67243195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).