1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone

C18H20FN3O3S — CID 146621170

IUPAC1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CCC2CN(S(=O)(=O)c3cccc4cncc(F)c34)C(C)C21
InChIInChI=1S/C18H20FN3O3S/c1-11-18-14(6-7-21(18)12(2)23)10-22(11)26(24,25)16-5-3-4-13-8-20-9-15(19)17(13)16/h3-5,8-9,11,14,18H,6-7,10H2,1-2H3
InChIKeyVIRKJEKIHZAEDL-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.00
Rot. Bonds2

About 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone

1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone (PubChem CID 146621170) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
PubChem CID146621170
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CCC2CN(S(=O)(=O)c3cccc4cncc(F)c34)C(C)C21
InChIInChI=1S/C18H20FN3O3S/c1-11-18-14(6-7-21(18)12(2)23)10-22(11)26(24,25)16-5-3-4-13-8-20-9-15(19)17(13)16/h3-5,8-9,11,14,18H,6-7,10H2,1-2H3
InChIKeyVIRKJEKIHZAEDL-UHFFFAOYSA-N
XLogP2.00
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
CID 118487977
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 71032018

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone (CID 146621170) is 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone is CC(=O)N1CCC2CN(S(=O)(=O)c3cccc4cncc(F)c34)C(C)C21.
What is the InChIKey of 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone?
The InChIKey is VIRKJEKIHZAEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-11-18-14(6-7-21(18)12(2)23)10-22(11)26(24,25)16-5-3-4-13-8-20-9-15(19)17(13)16/h3-5,8-9,11,14,18H,6-7,10H2,1-2H3.
What are the key properties of 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone?
1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone has a molecular weight of 377.44 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone is sourced from PubChem (CID 146621170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).