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

C21H19ClF2N2O2 — CID 25151962

IUPAC6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccc(F)cc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C21H19ClF2N2O2/c22-17-11-15-12(5-8-26-20(15)27)9-19(17)28-14-3-6-21(25,7-4-14)16-2-1-13(23)10-18(16)24/h1-2,5,8-11,14H,3-4,6-7,25H2,(H,26,27)
InChIKeyUYYTVHZXGYOGBS-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.64
Rot. Bonds3

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

6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 25151962) has the molecular formula C21H19ClF2N2O2 and a molecular weight of 404.84 g/mol. Its IUPAC name is 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID25151962
Molecular FormulaC21H19ClF2N2O2
Molecular Weight404.84 g/mol
Exact Mass404.11
IUPAC Name6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccc(F)cc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C21H19ClF2N2O2/c22-17-11-15-12(5-8-26-20(15)27)9-19(17)28-14-3-6-21(25,7-4-14)16-2-1-13(23)10-18(16)24/h1-2,5,8-11,14H,3-4,6-7,25H2,(H,26,27)
InChIKeyUYYTVHZXGYOGBS-UHFFFAOYSA-N
XLogP4.64
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 25151962) is 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is NC1(c2ccc(F)cc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is UYYTVHZXGYOGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2/c22-17-11-15-12(5-8-26-20(15)27)9-19(17)28-14-3-6-21(25,7-4-14)16-2-1-13(23)10-18(16)24/h1-2,5,8-11,14H,3-4,6-7,25H2,(H,26,27).
What are the key properties of 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 404.84 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(2,4-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 25151962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).