[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate

C38H41FN8O4 — CID 66742884

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4C5CCC4CN(C)C5)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H41FN8O4/c1-22(48)51-21-29-28(8-7-9-33(29)47-37(50)35-23(17-41-47)14-24(15-30(35)39)38(2,3)4)31-16-32(36(49)45(6)43-31)42-34-13-12-25(18-40-34)46-26-10-11-27(46)20-44(5)19-26/h7-9,12-18,26-27H,10-11,19-21H2,1-6H3,(H,40,42)
InChIKeyDHTTYYNEMLMEMJ-UHFFFAOYSA-N
MW692.80 g/mol
LogP5.07
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742884) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742884
Molecular FormulaC38H41FN8O4
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4C5CCC4CN(C)C5)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H41FN8O4/c1-22(48)51-21-29-28(8-7-9-33(29)47-37(50)35-23(17-41-47)14-24(15-30(35)39)38(2,3)4)31-16-32(36(49)45(6)43-31)42-34-13-12-25(18-40-34)46-26-10-11-27(46)20-44(5)19-26/h7-9,12-18,26-27H,10-11,19-21H2,1-6H3,(H,40,42)
InChIKeyDHTTYYNEMLMEMJ-UHFFFAOYSA-N
XLogP5.07
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-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-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742884) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4C5CCC4CN(C)C5)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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is DHTTYYNEMLMEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-22(48)51-21-29-28(8-7-9-33(29)47-37(50)35-23(17-41-47)14-24(15-30(35)39)38(2,3)4)31-16-32(36(49)45(6)43-31)42-34-13-12-25(18-40-34)46-26-10-11-27(46)20-44(5)19-26/h7-9,12-18,26-27H,10-11,19-21H2,1-6H3,(H,40,42).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 692.80 g/mol, XLogP of 5.07, 7 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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).