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

C22H28ClNO2 — CID 160536289

IUPAC7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCC(C)CC1(C2CC2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H28ClNO2/c1-14(2)13-22(16-3-4-16)8-5-17(6-9-22)26-20-11-15-7-10-24-21(25)18(15)12-19(20)23/h7,10-12,14,16-17H,3-6,8-9,13H2,1-2H3,(H,24,25)
InChIKeyQWEYRNBBLQQSGK-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.95
Rot. Bonds5

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

7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 160536289) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID160536289
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCC(C)CC1(C2CC2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H28ClNO2/c1-14(2)13-22(16-3-4-16)8-5-17(6-9-22)26-20-11-15-7-10-24-21(25)18(15)12-19(20)23/h7,10-12,14,16-17H,3-6,8-9,13H2,1-2H3,(H,24,25)
InChIKeyQWEYRNBBLQQSGK-UHFFFAOYSA-N
XLogP5.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
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
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 58380937
6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67075398
7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 24999315
6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 142761831
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one (CID 160536289) is 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one is CC(C)CC1(C2CC2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is QWEYRNBBLQQSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-14(2)13-22(16-3-4-16)8-5-17(6-9-22)26-20-11-15-7-10-24-21(25)18(15)12-19(20)23/h7,10-12,14,16-17H,3-6,8-9,13H2,1-2H3,(H,24,25).
What are the key properties of 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 373.92 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 160536289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).