6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one

C35H30FN3O4 — CID 158532000

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1
InChIInChI=1S/C35H30FN3O4/c1-3-26(41)15-21-6-4-7-22(14-21)16-30-34(42)38(2)19-31(37-30)27-8-5-9-32(28(27)20-40)39-13-12-24-17-25(23-10-11-23)18-29(36)33(24)35(39)43/h3-9,12-14,17-19,23,40H,1,10-11,15-16,20H2,2H3
InChIKeyHUZURJFUXOSGDD-UHFFFAOYSA-N
MW575.64 g/mol
LogP5.15
Rot. Bonds9

About 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one (PubChem CID 158532000) has the molecular formula C35H30FN3O4 and a molecular weight of 575.64 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one
PubChem CID158532000
Molecular FormulaC35H30FN3O4
Molecular Weight575.64 g/mol
Exact Mass575.22
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1
InChIInChI=1S/C35H30FN3O4/c1-3-26(41)15-21-6-4-7-22(14-21)16-30-34(42)38(2)19-31(37-30)27-8-5-9-32(28(27)20-40)39-13-12-24-17-25(23-10-11-23)18-29(36)33(24)35(39)43/h3-9,12-14,17-19,23,40H,1,10-11,15-16,20H2,2H3
InChIKeyHUZURJFUXOSGDD-UHFFFAOYSA-N
XLogP5.15
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one (CID 158532000) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one is C=CC(=O)Cc1cccc(Cc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one?
The InChIKey is HUZURJFUXOSGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O4/c1-3-26(41)15-21-6-4-7-22(14-21)16-30-34(42)38(2)19-31(37-30)27-8-5-9-32(28(27)20-40)39-13-12-24-17-25(23-10-11-23)18-29(36)33(24)35(39)43/h3-9,12-14,17-19,23,40H,1,10-11,15-16,20H2,2H3.
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one has a molecular weight of 575.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 158532000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).