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

C14H15ClN2O2 — CID 73348939

IUPAC7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(OC[C@@H]3CCNC3)c(Cl)cc12
InChIInChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1
InChIKeyRCMBOTAAIQVYEO-SECBINFHSA-N
MW278.74 g/mol
LogP2.17
Rot. Bonds3

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

7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one (PubChem CID 73348939) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one
PubChem CID73348939
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(OC[C@@H]3CCNC3)c(Cl)cc12
InChIInChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1
InChIKeyRCMBOTAAIQVYEO-SECBINFHSA-N
XLogP2.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one (CID 73348939) is 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(OC[C@@H]3CCNC3)c(Cl)cc12.
What is the InChIKey of 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one?
The InChIKey is RCMBOTAAIQVYEO-SECBINFHSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1.
What are the key properties of 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one?
7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one has a molecular weight of 278.74 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one is sourced from PubChem (CID 73348939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).