7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one

C52H47FN14O2 — CID 166763708

IUPAC7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
SMILESCc1cc2ccn(-c3cccc(-c4nncn4C(C)CC4CC4c4cn(-c5cc6c(=O)n(-c7cccc(-c8nncn8C(C)C)n7)cc(F)c6cc5C)cn4)n3)c(=O)c2cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C52H47FN14O2/c1-29(2)66-27-56-60-49(66)41-8-7-11-48(59-41)65-22-40(53)38-17-31(4)46(21-39(38)52(65)69)63-24-44(55-26-63)36-19-35(36)18-32(5)67-28-57-61-50(67)42-9-6-10-47(58-42)64-15-14-34-16-30(3)45(20-37(34)51(64)68)62-23-43(54-25-62)33-12-13-33/h6-11,14-17,20-29,32-33,35-36H,12-13,18-19H2,1-5H3
InChIKeyQNOJMILFBADYDI-UHFFFAOYSA-N
MW919.04 g/mol
LogP8.94
Rot. Bonds12

About 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one

7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 166763708) has the molecular formula C52H47FN14O2 and a molecular weight of 919.04 g/mol. Its IUPAC name is 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
PubChem CID166763708
Molecular FormulaC52H47FN14O2
Molecular Weight919.04 g/mol
Exact Mass918.40
IUPAC Name7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
SMILESCc1cc2ccn(-c3cccc(-c4nncn4C(C)CC4CC4c4cn(-c5cc6c(=O)n(-c7cccc(-c8nncn8C(C)C)n7)cc(F)c6cc5C)cn4)n3)c(=O)c2cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C52H47FN14O2/c1-29(2)66-27-56-60-49(66)41-8-7-11-48(59-41)65-22-40(53)38-17-31(4)46(21-39(38)52(65)69)63-24-44(55-26-63)36-19-35(36)18-32(5)67-28-57-61-50(67)42-9-6-10-47(58-42)64-15-14-34-16-30(3)45(20-37(34)51(64)68)62-23-43(54-25-62)33-12-13-33/h6-11,14-17,20-29,32-33,35-36H,12-13,18-19H2,1-5H3
InChIKeyQNOJMILFBADYDI-UHFFFAOYSA-N
XLogP8.94
TPSA166.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?
The IUPAC name of 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one (CID 166763708) is 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one is Cc1cc2ccn(-c3cccc(-c4nncn4C(C)CC4CC4c4cn(-c5cc6c(=O)n(-c7cccc(-c8nncn8C(C)C)n7)cc(F)c6cc5C)cn4)n3)c(=O)c2cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?
The InChIKey is QNOJMILFBADYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47FN14O2/c1-29(2)66-27-56-60-49(66)41-8-7-11-48(59-41)65-22-40(53)38-17-31(4)46(21-39(38)52(65)69)63-24-44(55-26-63)36-19-35(36)18-32(5)67-28-57-61-50(67)42-9-6-10-47(58-42)64-15-14-34-16-30(3)45(20-37(34)51(64)68)62-23-43(54-25-62)33-12-13-33/h6-11,14-17,20-29,32-33,35-36H,12-13,18-19H2,1-5H3.
What are the key properties of 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?
7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 919.04 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[2-[3-[6-[7-(4-cyclopropylimidazol-1-yl)-6-methyl-1-oxoisoquinolin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]cyclopropyl]imidazol-1-yl]-4-fluoro-6-methyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 166763708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).