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

C39H42FN7O5 — CID 66742937

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C5COC5)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H42FN7O5/c1-23(48)52-22-30-29(7-6-8-34(30)47-38(50)36-26(19-42-47)15-27(16-31(36)40)39(2,3)4)32-17-33(37(49)45(5)44-32)43-35-10-9-25(18-41-35)24-11-13-46(14-12-24)28-20-51-21-28/h6-10,15-19,24,28H,11-14,20-22H2,1-5H3,(H,41,43)
InChIKeyQWRMFQWFSJXDFG-UHFFFAOYSA-N
MW707.81 g/mol
LogP5.36
Rot. Bonds8

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

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742937) has the molecular formula C39H42FN7O5 and a molecular weight of 707.81 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742937
Molecular FormulaC39H42FN7O5
Molecular Weight707.81 g/mol
Exact Mass707.32
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C5COC5)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H42FN7O5/c1-23(48)52-22-30-29(7-6-8-34(30)47-38(50)36-26(19-42-47)15-27(16-31(36)40)39(2,3)4)32-17-33(37(49)45(5)44-32)43-35-10-9-25(18-41-35)24-11-13-46(14-12-24)28-20-51-21-28/h6-10,15-19,24,28H,11-14,20-22H2,1-5H3,(H,41,43)
InChIKeyQWRMFQWFSJXDFG-UHFFFAOYSA-N
XLogP5.36
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.81
LogP ≤ 55.36
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-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742937) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C5COC5)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-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is QWRMFQWFSJXDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN7O5/c1-23(48)52-22-30-29(7-6-8-34(30)47-38(50)36-26(19-42-47)15-27(16-31(36)40)39(2,3)4)32-17-33(37(49)45(5)44-32)43-35-10-9-25(18-41-35)24-11-13-46(14-12-24)28-20-51-21-28/h6-10,15-19,24,28H,11-14,20-22H2,1-5H3,(H,41,43).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 707.81 g/mol, XLogP of 5.36, 8 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-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).