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

C22H22ClFN2O2 — CID 25151199

IUPAC6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNCC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-19-12-18-14(7-10-26-21(18)27)11-20(19)28-17-5-8-22(13-25,9-6-17)15-1-3-16(24)4-2-15/h1-4,7,10-12,17H,5-6,8-9,13,25H2,(H,26,27)
InChIKeyJQBDVFMSMFKFIU-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.54
Rot. Bonds4

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

6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 25151199) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID25151199
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNCC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-19-12-18-14(7-10-26-21(18)27)11-20(19)28-17-5-8-22(13-25,9-6-17)15-1-3-16(24)4-2-15/h1-4,7,10-12,17H,5-6,8-9,13,25H2,(H,26,27)
InChIKeyJQBDVFMSMFKFIU-UHFFFAOYSA-N
XLogP4.54
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 25151199) is 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is NCC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is JQBDVFMSMFKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c23-19-12-18-14(7-10-26-21(18)27)11-20(19)28-17-5-8-22(13-25,9-6-17)15-1-3-16(24)4-2-15/h1-4,7,10-12,17H,5-6,8-9,13,25H2,(H,26,27).
What are the key properties of 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 400.88 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 25151199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).