6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C45H47Cl2FN4O5 — CID 67075588

IUPAC6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCOc1ccc(C(N)C2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.NC(c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H25ClN2O3.C22H22ClFN2O2/c1-28-17-6-2-14(3-7-17)22(25)15-4-8-18(9-5-15)29-21-12-16-10-11-26-23(27)19(16)13-20(21)24;23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h2-3,6-7,10-13,15,18,22H,4-5,8-9,25H2,1H3,(H,26,27);1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27)
InChIKeyJKGAYXOJYLIFSN-UHFFFAOYSA-N
MW813.80 g/mol
LogP9.79
Rot. Bonds9

About 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 67075588) has the molecular formula C45H47Cl2FN4O5 and a molecular weight of 813.80 g/mol. Its IUPAC name is 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID67075588
Molecular FormulaC45H47Cl2FN4O5
Molecular Weight813.80 g/mol
Exact Mass812.29
IUPAC Name6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESCOc1ccc(C(N)C2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.NC(c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H25ClN2O3.C22H22ClFN2O2/c1-28-17-6-2-14(3-7-17)22(25)15-4-8-18(9-5-15)29-21-12-16-10-11-26-23(27)19(16)13-20(21)24;23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h2-3,6-7,10-13,15,18,22H,4-5,8-9,25H2,1H3,(H,26,27);1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27)
InChIKeyJKGAYXOJYLIFSN-UHFFFAOYSA-N
XLogP9.79
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.80
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 67075588) is 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is COc1ccc(C(N)C2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.NC(c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is JKGAYXOJYLIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3.C22H22ClFN2O2/c1-28-17-6-2-14(3-7-17)22(25)15-4-8-18(9-5-15)29-21-12-16-10-11-26-23(27)19(16)13-20(21)24;23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h2-3,6-7,10-13,15,18,22H,4-5,8-9,25H2,1H3,(H,26,27);1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27).
What are the key properties of 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 813.80 g/mol, XLogP of 9.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;6-[4-[amino-(4-methoxyphenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 67075588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).