6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C38H40FN7O3 — CID 86342499

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1
InChIInChI=1S/C38H40FN7O3/c1-42-21-29(22-42)45-14-12-44(13-15-45)28-8-9-35(40-19-28)41-33-18-27(20-43(2)37(33)48)30-4-3-5-34(31(30)23-47)46-11-10-25-16-26(24-6-7-24)17-32(39)36(25)38(46)49/h3-5,8-11,16-20,24,29,47H,6-7,12-15,21-23H2,1-2H3,(H,40,41)
InChIKeyWKCVILZBPCHGNC-UHFFFAOYSA-N
MW661.78 g/mol
LogP4.44
Rot. Bonds8

About 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 86342499) has the molecular formula C38H40FN7O3 and a molecular weight of 661.78 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID86342499
Molecular FormulaC38H40FN7O3
Molecular Weight661.78 g/mol
Exact Mass661.32
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1
InChIInChI=1S/C38H40FN7O3/c1-42-21-29(22-42)45-14-12-44(13-15-45)28-8-9-35(40-19-28)41-33-18-27(20-43(2)37(33)48)30-4-3-5-34(31(30)23-47)46-11-10-25-16-26(24-6-7-24)17-32(39)36(25)38(46)49/h3-5,8-11,16-20,24,29,47H,6-7,12-15,21-23H2,1-2H3,(H,40,41)
InChIKeyWKCVILZBPCHGNC-UHFFFAOYSA-N
XLogP4.44
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.78
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 86342499) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is CN1CC(N2CCN(c3ccc(Nc4cc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is WKCVILZBPCHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7O3/c1-42-21-29(22-42)45-14-12-44(13-15-45)28-8-9-35(40-19-28)41-33-18-27(20-43(2)37(33)48)30-4-3-5-34(31(30)23-47)46-11-10-25-16-26(24-6-7-24)17-32(39)36(25)38(46)49/h3-5,8-11,16-20,24,29,47H,6-7,12-15,21-23H2,1-2H3,(H,40,41).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 661.78 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 86342499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).