6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C24H25ClF2N2O2 — CID 44553153

IUPAC6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2cc(F)cc(F)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H25ClF2N2O2/c1-2-22(28)24(15-10-16(26)12-17(27)11-15)6-3-18(4-7-24)31-21-9-14-5-8-29-23(30)19(14)13-20(21)25/h5,8-13,18,22H,2-4,6-7,28H2,1H3,(H,29,30)
InChIKeyQQNILLSWPUMZIP-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.46
Rot. Bonds5

About 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 44553153) has the molecular formula C24H25ClF2N2O2 and a molecular weight of 446.93 g/mol. Its IUPAC name is 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID44553153
Molecular FormulaC24H25ClF2N2O2
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)C1(c2cc(F)cc(F)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H25ClF2N2O2/c1-2-22(28)24(15-10-16(26)12-17(27)11-15)6-3-18(4-7-24)31-21-9-14-5-8-29-23(30)19(14)13-20(21)25/h5,8-13,18,22H,2-4,6-7,28H2,1H3,(H,29,30)
InChIKeyQQNILLSWPUMZIP-UHFFFAOYSA-N
XLogP5.46
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.46
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-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 44553153) is 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CCC(N)C1(c2cc(F)cc(F)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is QQNILLSWPUMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N2O2/c1-2-22(28)24(15-10-16(26)12-17(27)11-15)6-3-18(4-7-24)31-21-9-14-5-8-29-23(30)19(14)13-20(21)25/h5,8-13,18,22H,2-4,6-7,28H2,1H3,(H,29,30).
What are the key properties of 6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(1-aminopropyl)-4-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 446.93 g/mol, XLogP of 5.46, 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-(3,5-difluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 44553153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).