6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol

C23H26F2N4O3 — CID 167305287

IUPAC6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCCC[C@]1(C)CC(F)(F)C[C@H](Oc2cnc(-c3cc4ccncc4cc3O)nn2)[C@H]1OC
InChIInChI=1S/C23H26F2N4O3/c1-4-6-22(2)13-23(24,25)10-18(20(22)31-3)32-19-12-27-21(29-28-19)16-8-14-5-7-26-11-15(14)9-17(16)30/h5,7-9,11-12,18,20,30H,4,6,10,13H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyOYZQKZKIUOSCOG-CZTZKLFOSA-N
MW444.48 g/mol
LogP4.79
Rot. Bonds6

About 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 167305287) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID167305287
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCCC[C@]1(C)CC(F)(F)C[C@H](Oc2cnc(-c3cc4ccncc4cc3O)nn2)[C@H]1OC
InChIInChI=1S/C23H26F2N4O3/c1-4-6-22(2)13-23(24,25)10-18(20(22)31-3)32-19-12-27-21(29-28-19)16-8-14-5-7-26-11-15(14)9-17(16)30/h5,7-9,11-12,18,20,30H,4,6,10,13H2,1-3H3/t18-,20+,22+/m0/s1
InChIKeyOYZQKZKIUOSCOG-CZTZKLFOSA-N
XLogP4.79
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 167305287) is 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol is CCC[C@]1(C)CC(F)(F)C[C@H](Oc2cnc(-c3cc4ccncc4cc3O)nn2)[C@H]1OC.
What is the InChIKey of 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is OYZQKZKIUOSCOG-CZTZKLFOSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-4-6-22(2)13-23(24,25)10-18(20(22)31-3)32-19-12-27-21(29-28-19)16-8-14-5-7-26-11-15(14)9-17(16)30/h5,7-9,11-12,18,20,30H,4,6,10,13H2,1-3H3/t18-,20+,22+/m0/s1.
What are the key properties of 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 444.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1S,2S,3R)-5,5-difluoro-2-methoxy-3-methyl-3-propylcyclohexyl]oxy-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167305287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).