[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate

C36H38FN9O4 — CID 66742939

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C36H38FN9O4/c1-20(47)50-19-26-25(8-7-9-30(26)46-35(49)33-21(14-40-46)10-22(11-27(33)37)36(2,3)4)28-13-29(34(48)44(6)42-28)41-31-15-39-32(16-38-31)45-18-23-12-24(45)17-43(23)5/h7-11,13-16,23-24H,12,17-19H2,1-6H3,(H,38,41)/t23-,24-/m0/s1
InChIKeyRUVATANJJZSODM-ZEQRLZLVSA-N
MW679.76 g/mol
LogP4.07
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742939) has the molecular formula C36H38FN9O4 and a molecular weight of 679.76 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742939
Molecular FormulaC36H38FN9O4
Molecular Weight679.76 g/mol
Exact Mass679.30
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C36H38FN9O4/c1-20(47)50-19-26-25(8-7-9-30(26)46-35(49)33-21(14-40-46)10-22(11-27(33)37)36(2,3)4)28-13-29(34(48)44(6)42-28)41-31-15-39-32(16-38-31)45-18-23-12-24(45)17-43(23)5/h7-11,13-16,23-24H,12,17-19H2,1-6H3,(H,38,41)/t23-,24-/m0/s1
InChIKeyRUVATANJJZSODM-ZEQRLZLVSA-N
XLogP4.07
TPSA140.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742939) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is RUVATANJJZSODM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38FN9O4/c1-20(47)50-19-26-25(8-7-9-30(26)46-35(49)33-21(14-40-46)10-22(11-27(33)37)36(2,3)4)28-13-29(34(48)44(6)42-28)41-31-15-39-32(16-38-31)45-18-23-12-24(45)17-43(23)5/h7-11,13-16,23-24H,12,17-19H2,1-6H3,(H,38,41)/t23-,24-/m0/s1.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 679.76 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).