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

C21H20ClFN2O2 — CID 25152163

IUPAC6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccccc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C21H20ClFN2O2/c22-17-12-15-13(7-10-25-20(15)26)11-19(17)27-14-5-8-21(24,9-6-14)16-3-1-2-4-18(16)23/h1-4,7,10-12,14H,5-6,8-9,24H2,(H,25,26)
InChIKeyXRYUXJRAKNHWFV-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.50
Rot. Bonds3

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

6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 25152163) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID25152163
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccccc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C21H20ClFN2O2/c22-17-12-15-13(7-10-25-20(15)26)11-19(17)27-14-5-8-21(24,9-6-14)16-3-1-2-4-18(16)23/h1-4,7,10-12,14H,5-6,8-9,24H2,(H,25,26)
InChIKeyXRYUXJRAKNHWFV-UHFFFAOYSA-N
XLogP4.50
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.50
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-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 25152163) is 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is NC1(c2ccccc2F)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is XRYUXJRAKNHWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-17-12-15-13(7-10-25-20(15)26)11-19(17)27-14-5-8-21(24,9-6-14)16-3-1-2-4-18(16)23/h1-4,7,10-12,14H,5-6,8-9,24H2,(H,25,26).
What are the key properties of 6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-amino-4-(2-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 386.85 g/mol, XLogP of 4.50, 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-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 25152163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).