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

IUPACN-[[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
SMILESC=CC(=O)N(C)Cc1cccc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1
InChIInChI=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)
InChIKeyZBLRDTGDHIRPGF-UHFFFAOYSA-N
MW605.67 g/mol
LogP5.15
Rot. Bonds9

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 NameN-[[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 CID144821748
Molecular FormulaC35H32FN5O4
Molecular Weight605.67 g/mol
Exact Mass605.24
IUPAC NameN-[[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
SMILESC=CC(=O)N(C)Cc1cccc(Nc2nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)c1
InChIInChI=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)
InChIKeyZBLRDTGDHIRPGF-UHFFFAOYSA-N
XLogP5.15
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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).