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

C24H26ClFN2O2 — CID 44537951

IUPAC6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H26ClFN2O2/c1-2-22(27)24(16-3-5-17(26)6-4-16)10-7-18(8-11-24)30-21-13-15-9-12-28-23(29)19(15)14-20(21)25/h3-6,9,12-14,18,22H,2,7-8,10-11,27H2,1H3,(H,28,29)
InChIKeyXQWHDEGAXVGHOG-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.32
Rot. Bonds5

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

6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 44537951) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID44537951
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H26ClFN2O2/c1-2-22(27)24(16-3-5-17(26)6-4-16)10-7-18(8-11-24)30-21-13-15-9-12-28-23(29)19(15)14-20(21)25/h3-6,9,12-14,18,22H,2,7-8,10-11,27H2,1H3,(H,28,29)
InChIKeyXQWHDEGAXVGHOG-UHFFFAOYSA-N
XLogP5.32
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.32
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-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 44537951) is 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CCC(N)C1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is XQWHDEGAXVGHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-2-22(27)24(16-3-5-17(26)6-4-16)10-7-18(8-11-24)30-21-13-15-9-12-28-23(29)19(15)14-20(21)25/h3-6,9,12-14,18,22H,2,7-8,10-11,27H2,1H3,(H,28,29).
What are the key properties of 6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(1-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 428.94 g/mol, XLogP of 5.32, 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-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 44537951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).