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

C36H38FN7O5 — CID 66742743

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(C)=O)nn(C)c3=O)nc2)C1
InChIInChI=1S/C36H38FN7O5/c1-21(45)49-20-27-26(8-7-9-31(27)44-35(47)33-23(16-39-44)12-24(13-28(33)37)36(2,3)4)29-14-30(34(46)42(5)41-29)40-32-11-10-22(15-38-32)17-43-18-25(19-43)48-6/h7-16,25H,17-20H2,1-6H3,(H,38,40)
InChIKeyABMSWOOFSSXHMI-UHFFFAOYSA-N
MW667.74 g/mol
LogP4.62
Rot. Bonds9

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742743) has the molecular formula C36H38FN7O5 and a molecular weight of 667.74 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742743
Molecular FormulaC36H38FN7O5
Molecular Weight667.74 g/mol
Exact Mass667.29
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCOC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(C)=O)nn(C)c3=O)nc2)C1
InChIInChI=1S/C36H38FN7O5/c1-21(45)49-20-27-26(8-7-9-31(27)44-35(47)33-23(16-39-44)12-24(13-28(33)37)36(2,3)4)29-14-30(34(46)42(5)41-29)40-32-11-10-22(15-38-32)17-43-18-25(19-43)48-6/h7-16,25H,17-20H2,1-6H3,(H,38,40)
InChIKeyABMSWOOFSSXHMI-UHFFFAOYSA-N
XLogP4.62
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742743) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is COC1CN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(C)=O)nn(C)c3=O)nc2)C1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is ABMSWOOFSSXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O5/c1-21(45)49-20-27-26(8-7-9-31(27)44-35(47)33-23(16-39-44)12-24(13-28(33)37)36(2,3)4)29-14-30(34(46)42(5)41-29)40-32-11-10-22(15-38-32)17-43-18-25(19-43)48-6/h7-16,25H,17-20H2,1-6H3,(H,38,40).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[(3-methoxyazetidin-1-yl)methyl]-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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 667.74 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 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-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).