[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

C37H40FN7O5 — CID 66742797

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41)
InChIKeyMBJKIXJLICDAJR-UHFFFAOYSA-N
MW681.77 g/mol
LogP5.14
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742797) has the molecular formula C37H40FN7O5 and a molecular weight of 681.77 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742797
Molecular FormulaC37H40FN7O5
Molecular Weight681.77 g/mol
Exact Mass681.31
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41)
InChIKeyMBJKIXJLICDAJR-UHFFFAOYSA-N
XLogP5.14
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742797) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is MBJKIXJLICDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 681.77 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).