N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

C35H32FN5O4 — CID 144821748

About N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 144821748) has the molecular formula C35H32FN5O4 and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
• PubChem CID: 144821748
• Molecular Formula: C35H32FN5O4
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)Cc1cccc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1
• InChI: InChI=1S/C35H32FN5O4/c1-4-31(43)39(2)18-21-7-5-8-25(15-21)37-33-35(45)40(3)19-29(38-33)26-9-6-10-30(27(26)20-42)41-14-13-23-16-24(22-11-12-22)17-28(36)32(23)34(41)44/h4-10,13-17,19,22,42H,1,11-12,18,20H2,2-3H3,(H,37,38)
• InChIKey: ZBLRDTGDHIRPGF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?

The IUPAC name of N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 144821748) is N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cccc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1.

What is the InChIKey of N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?

The InChIKey is ZBLRDTGDHIRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O4/c1-4-31(43)39(2)18-21-7-5-8-25(15-21)37-33-35(45)40(3)19-29(38-33)26-9-6-10-30(27(26)20-42)41-14-13-23-16-24(22-11-12-22)17-28(36)32(23)34(41)44/h4-10,13-17,19,22,42H,1,11-12,18,20H2,2-3H3,(H,37,38).

What are the key properties of N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?

N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 605.67 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 144821748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).