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

C13H13ClN2O2 — CID 59229792

IUPAC7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(O[C@H]3CCNC3)c(Cl)cc12
InChIInChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1
InChIKeyCHDOJNHHXLLFJK-VIFPVBQESA-N
MW264.71 g/mol
LogP1.92
Rot. Bonds2

About 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one

7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one (PubChem CID 59229792) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
PubChem CID59229792
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(O[C@H]3CCNC3)c(Cl)cc12
InChIInChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1
InChIKeyCHDOJNHHXLLFJK-VIFPVBQESA-N
XLogP1.92
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one (CID 59229792) is 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(O[C@H]3CCNC3)c(Cl)cc12.
What is the InChIKey of 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is CHDOJNHHXLLFJK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 264.71 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 59229792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).