6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene

C21H22ClFN2O2 — CID 143705642

IUPAC6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
SMILESFc1ccccc1.NC1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C15H17ClN2O2.C6H5F/c16-13-8-12-9(5-6-18-15(12)19)7-14(13)20-11-3-1-10(17)2-4-11;7-6-4-2-1-3-5-6/h5-8,10-11H,1-4,17H2,(H,18,19);1-5H
InChIKeyJNIWEJLZMFRZJP-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.66
Rot. Bonds2

About 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene

6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene (PubChem CID 143705642) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene.

Molecular Properties

Compound Name6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
PubChem CID143705642
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
SMILESFc1ccccc1.NC1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C15H17ClN2O2.C6H5F/c16-13-8-12-9(5-6-18-15(12)19)7-14(13)20-11-3-1-10(17)2-4-11;7-6-4-2-1-3-5-6/h5-8,10-11H,1-4,17H2,(H,18,19);1-5H
InChIKeyJNIWEJLZMFRZJP-UHFFFAOYSA-N
XLogP4.66
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene?
The IUPAC name of 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene (CID 143705642) is 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene.
What is the SMILES notation for 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene?
The canonical SMILES for 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene is Fc1ccccc1.NC1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene?
The InChIKey is JNIWEJLZMFRZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2.C6H5F/c16-13-8-12-9(5-6-18-15(12)19)7-14(13)20-11-3-1-10(17)2-4-11;7-6-4-2-1-3-5-6/h5-8,10-11H,1-4,17H2,(H,18,19);1-5H.
What are the key properties of 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene?
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene has a molecular weight of 388.87 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene is sourced from PubChem (CID 143705642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).