7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

C24H26FN5O2 — CID 166586688

IUPAC7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C24H26FN5O2/c1-29-9-8-13-10-21(31)17(12-16(13)24(29)32)18-6-7-22(28-27-18)30(15-3-4-15)20-11-14-2-5-19(26-14)23(20)25/h6-10,12,14-15,19-20,23,26,31H,2-5,11H2,1H3
InChIKeyTYDFEAOTRDRPMM-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.90
Rot. Bonds4

About 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (PubChem CID 166586688) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
PubChem CID166586688
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O
InChIInChI=1S/C24H26FN5O2/c1-29-9-8-13-10-21(31)17(12-16(13)24(29)32)18-6-7-22(28-27-18)30(15-3-4-15)20-11-14-2-5-19(26-14)23(20)25/h6-10,12,14-15,19-20,23,26,31H,2-5,11H2,1H3
InChIKeyTYDFEAOTRDRPMM-UHFFFAOYSA-N
XLogP2.90
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (CID 166586688) is 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(O)c(-c3ccc(N(C4CC4)C4CC5CCC(N5)C4F)nn3)cc2c1=O.
What is the InChIKey of 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is TYDFEAOTRDRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-29-9-8-13-10-21(31)17(12-16(13)24(29)32)18-6-7-22(28-27-18)30(15-3-4-15)20-11-14-2-5-19(26-14)23(20)25/h6-10,12,14-15,19-20,23,26,31H,2-5,11H2,1H3.
What are the key properties of 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 435.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 166586688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).