4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one

C13H13BrN2O2 — CID 68876100

IUPAC4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2cc(O[C@H]3CCNC3)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-12-7-16-13(17)10-2-1-8(5-11(10)12)18-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2,(H,16,17)/t9-/m0/s1
InChIKeyRXPFOESWMLHJDS-VIFPVBQESA-N
MW309.16 g/mol
LogP2.03
Rot. Bonds2

About 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one

4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one (PubChem CID 68876100) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
PubChem CID68876100
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2cc(O[C@H]3CCNC3)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-12-7-16-13(17)10-2-1-8(5-11(10)12)18-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2,(H,16,17)/t9-/m0/s1
InChIKeyRXPFOESWMLHJDS-VIFPVBQESA-N
XLogP2.03
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one
CID 67731767
(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
CID 83234121
3-(4-nitrosophenoxy)pyrrolidine
CID 152791507
5-[(3S)-pyrrolidin-3-yl]oxy-1H-indole
CID 141128879
2-pyrrolidin-3-yloxyfluoren-9-one
CID 67162742
(3S)-3-(4-fluorophenoxy)pyrrolidine
CID 26192125
5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one
CID 68875454
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 74892056
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613
(3R)-3-(3,4-dimethoxyphenoxy)pyrrolidine;hydrochloride
CID 129319949
1-methyl-5-pyrrolidin-3-yloxy-3H-indol-2-one
CID 117209664

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one (CID 68876100) is 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one is O=c1[nH]cc(Br)c2cc(O[C@H]3CCNC3)ccc12.
What is the InChIKey of 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is RXPFOESWMLHJDS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-12-7-16-13(17)10-2-1-8(5-11(10)12)18-9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 309.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 68876100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).