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

C36H37FN6O3 — CID 46908027

IUPAC8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7(C)CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H37FN6O3/c1-36(10-11-36)25-17-23-9-12-43(35(46)33(23)29(37)19-25)31-6-4-5-27(28(31)22-44)24-18-30(34(45)41(3)21-24)39-32-8-7-26(20-38-32)42-15-13-40(2)14-16-42/h4-9,12,17-21,44H,10-11,13-16,22H2,1-3H3,(H,38,39)
InChIKeyDODKFYMWLRSSLL-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.93
Rot. Bonds7

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

8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one (PubChem CID 46908027) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one
PubChem CID46908027
Molecular FormulaC36H37FN6O3
Molecular Weight620.73 g/mol
Exact Mass620.29
IUPAC Name8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7(C)CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H37FN6O3/c1-36(10-11-36)25-17-23-9-12-43(35(46)33(23)29(37)19-25)31-6-4-5-27(28(31)22-44)24-18-30(34(45)41(3)21-24)39-32-8-7-26(20-38-32)42-15-13-40(2)14-16-42/h4-9,12,17-21,44H,10-11,13-16,22H2,1-3H3,(H,38,39)
InChIKeyDODKFYMWLRSSLL-UHFFFAOYSA-N
XLogP4.93
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one?
The IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one (CID 46908027) is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one?
The canonical SMILES for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7(C)CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one?
The InChIKey is DODKFYMWLRSSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-36(10-11-36)25-17-23-9-12-43(35(46)33(23)29(37)19-25)31-6-4-5-27(28(31)22-44)24-18-30(34(45)41(3)21-24)39-32-8-7-26(20-38-32)42-15-13-40(2)14-16-42/h4-9,12,17-21,44H,10-11,13-16,22H2,1-3H3,(H,38,39).
What are the key properties of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one?
8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one has a molecular weight of 620.73 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one is sourced from PubChem (CID 46908027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).