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

C37H37FN6O4 — CID 86280660

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C37H37FN6O4/c1-41-19-26(17-32(36(41)46)40-34-8-7-27(18-39-34)42-11-13-43(14-12-42)28-21-48-22-28)29-3-2-4-33(30(29)20-45)44-10-9-24-15-25(23-5-6-23)16-31(38)35(24)37(44)47/h2-4,7-10,15-19,23,28,45H,5-6,11-14,20-22H2,1H3,(H,39,40)
InChIKeyZSXLSBLFGWIGSI-UHFFFAOYSA-N
MW648.74 g/mol
LogP4.52
Rot. Bonds8

About 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 86280660) has the molecular formula C37H37FN6O4 and a molecular weight of 648.74 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID86280660
Molecular FormulaC37H37FN6O4
Molecular Weight648.74 g/mol
Exact Mass648.29
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIInChI=1S/C37H37FN6O4/c1-41-19-26(17-32(36(41)46)40-34-8-7-27(18-39-34)42-11-13-43(14-12-42)28-21-48-22-28)29-3-2-4-33(30(29)20-45)44-10-9-24-15-25(23-5-6-23)16-31(38)35(24)37(44)47/h2-4,7-10,15-19,23,28,45H,5-6,11-14,20-22H2,1H3,(H,39,40)
InChIKeyZSXLSBLFGWIGSI-UHFFFAOYSA-N
XLogP4.52
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-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-(oxetan-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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 86280660) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-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-(oxetan-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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is ZSXLSBLFGWIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O4/c1-41-19-26(17-32(36(41)46)40-34-8-7-27(18-39-34)42-11-13-43(14-12-42)28-21-48-22-28)29-3-2-4-33(30(29)20-45)44-10-9-24-15-25(23-5-6-23)16-31(38)35(24)37(44)47/h2-4,7-10,15-19,23,28,45H,5-6,11-14,20-22H2,1H3,(H,39,40).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 648.74 g/mol, XLogP of 4.52, 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-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 86280660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).