7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one

C21H25ClN2O2 — CID 58468127

IUPAC7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(OC3CCC(N(C4CC4)C4CC4)CC3)c(Cl)cc12
InChIInChI=1S/C21H25ClN2O2/c22-19-12-18-13(9-10-23-21(18)25)11-20(19)26-17-7-5-16(6-8-17)24(14-1-2-14)15-3-4-15/h9-12,14-17H,1-8H2,(H,23,25)
InChIKeyRFKHGHPILFCCFX-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.50
Rot. Bonds5

About 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one

7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 58468127) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID58468127
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(OC3CCC(N(C4CC4)C4CC4)CC3)c(Cl)cc12
InChIInChI=1S/C21H25ClN2O2/c22-19-12-18-13(9-10-23-21(18)25)11-20(19)26-17-7-5-16(6-8-17)24(14-1-2-14)15-3-4-15/h9-12,14-17H,1-8H2,(H,23,25)
InChIKeyRFKHGHPILFCCFX-UHFFFAOYSA-N
XLogP4.50
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one (CID 58468127) is 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(OC3CCC(N(C4CC4)C4CC4)CC3)c(Cl)cc12.
What is the InChIKey of 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is RFKHGHPILFCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-19-12-18-13(9-10-23-21(18)25)11-20(19)26-17-7-5-16(6-8-17)24(14-1-2-14)15-3-4-15/h9-12,14-17H,1-8H2,(H,23,25).
What are the key properties of 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 372.90 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 58468127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).