4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

C18H18BrN3O4S — CID 67242815

IUPAC4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN(c1ccco1)[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1
InChIInChI=1S/C18H18BrN3O4S/c1-21(16-6-3-9-26-16)12-7-8-22(11-12)27(24,25)15-5-2-4-13-17(15)14(19)10-20-18(13)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyZHLYRUSGBAODDU-GFCCVEGCSA-N
MW452.33 g/mol
LogP2.78
Rot. Bonds4

About 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (PubChem CID 67242815) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
PubChem CID67242815
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN(c1ccco1)[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1
InChIInChI=1S/C18H18BrN3O4S/c1-21(16-6-3-9-26-16)12-7-8-22(11-12)27(24,25)15-5-2-4-13-17(15)14(19)10-20-18(13)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyZHLYRUSGBAODDU-GFCCVEGCSA-N
XLogP2.78
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (CID 67242815) is 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is CN(c1ccco1)[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1.
What is the InChIKey of 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The InChIKey is ZHLYRUSGBAODDU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-21(16-6-3-9-26-16)12-7-8-22(11-12)27(24,25)15-5-2-4-13-17(15)14(19)10-20-18(13)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one has a molecular weight of 452.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67242815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).