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

C24H26ClFN2O2 — CID 58380989

IUPAC6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCC(N)CC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H26ClFN2O2/c1-15(27)14-24(17-2-4-18(26)5-3-17)9-6-19(7-10-24)30-22-12-16-8-11-28-23(29)20(16)13-21(22)25/h2-5,8,11-13,15,19H,6-7,9-10,14,27H2,1H3,(H,28,29)
InChIKeySLOMWEIGJRPZDA-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.32
Rot. Bonds5

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

6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 58380989) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID58380989
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCC(N)CC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H26ClFN2O2/c1-15(27)14-24(17-2-4-18(26)5-3-17)9-6-19(7-10-24)30-22-12-16-8-11-28-23(29)20(16)13-21(22)25/h2-5,8,11-13,15,19H,6-7,9-10,14,27H2,1H3,(H,28,29)
InChIKeySLOMWEIGJRPZDA-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

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

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Related Compounds

6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 142761831
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67075398
6-[4-[(S)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552965
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642
6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 58468127
7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 67072683
7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 58380937

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 58380989) is 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CC(N)CC1(c2ccc(F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is SLOMWEIGJRPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-15(27)14-24(17-2-4-18(26)5-3-17)9-6-19(7-10-24)30-22-12-16-8-11-28-23(29)20(16)13-21(22)25/h2-5,8,11-13,15,19H,6-7,9-10,14,27H2,1H3,(H,28,29).
What are the key properties of 6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-(2-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-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 58380989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).