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

C25H28ClFN2O2 — CID 44553152

IUPAC6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(F)cc2C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClFN2O2/c1-3-23(28)25(20-5-4-17(27)12-15(20)2)9-6-18(7-10-25)31-22-13-16-8-11-29-24(30)19(16)14-21(22)26/h4-5,8,11-14,18,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30)
InChIKeyQIZYDBQJMDKSBA-UHFFFAOYSA-N
MW442.96 g/mol
LogP5.63
Rot. Bonds5

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

6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 44553152) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID44553152
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(F)cc2C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClFN2O2/c1-3-23(28)25(20-5-4-17(27)12-15(20)2)9-6-18(7-10-25)31-22-13-16-8-11-29-24(30)19(16)14-21(22)26/h4-5,8,11-14,18,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30)
InChIKeyQIZYDBQJMDKSBA-UHFFFAOYSA-N
XLogP5.63
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 44553152) is 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CCC(N)C1(c2ccc(F)cc2C)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is QIZYDBQJMDKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c1-3-23(28)25(20-5-4-17(27)12-15(20)2)9-6-18(7-10-25)31-22-13-16-8-11-29-24(30)19(16)14-21(22)26/h4-5,8,11-14,18,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30).
What are the key properties of 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 442.96 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminopropyl)-4-(4-fluoro-2-methylphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 44553152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).