6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C25H28ClFN2O3 — CID 67075398

IUPAC6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCC[C@@H](N)C1(c2ccc(F)c(OC)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClFN2O3/c1-3-23(28)25(16-4-5-20(27)22(13-16)31-2)9-6-17(7-10-25)32-21-12-15-8-11-29-24(30)18(15)14-19(21)26/h4-5,8,11-14,17,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30)/t17?,23-,25?/m1/s1
InChIKeyRAYMQHNTWJEDAO-AWBGBBLSSA-N
MW458.96 g/mol
LogP5.33
Rot. Bonds6

About 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 67075398) has the molecular formula C25H28ClFN2O3 and a molecular weight of 458.96 g/mol. Its IUPAC name is 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID67075398
Molecular FormulaC25H28ClFN2O3
Molecular Weight458.96 g/mol
Exact Mass458.18
IUPAC Name6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCC[C@@H](N)C1(c2ccc(F)c(OC)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C25H28ClFN2O3/c1-3-23(28)25(16-4-5-20(27)22(13-16)31-2)9-6-17(7-10-25)32-21-12-15-8-11-29-24(30)18(15)14-19(21)26/h4-5,8,11-14,17,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30)/t17?,23-,25?/m1/s1
InChIKeyRAYMQHNTWJEDAO-AWBGBBLSSA-N
XLogP5.33
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 58380937
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
CID 143916927
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 142761831
7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 67072683
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one
CID 67075509
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
6-[4-[(S)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552965
6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 67075398) is 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is CC[C@@H](N)C1(c2ccc(F)c(OC)c2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is RAYMQHNTWJEDAO-AWBGBBLSSA-N. The full InChI is InChI=1S/C25H28ClFN2O3/c1-3-23(28)25(16-4-5-20(27)22(13-16)31-2)9-6-17(7-10-25)32-21-12-15-8-11-29-24(30)18(15)14-19(21)26/h4-5,8,11-14,17,23H,3,6-7,9-10,28H2,1-2H3,(H,29,30)/t17?,23-,25?/m1/s1.
What are the key properties of 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 458.96 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 67075398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).