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

C37H42FN7O5 — CID 66742542

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(OC(C)(C)CN(C)C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H42FN7O5/c1-22(46)49-20-27-26(11-10-12-31(27)45-35(48)33-23(18-40-45)15-24(16-28(33)38)36(2,3)4)29-17-30(34(47)44(9)42-29)41-32-14-13-25(19-39-32)50-37(5,6)21-43(7)8/h10-19H,20-21H2,1-9H3,(H,39,41)
InChIKeyFVMZPBPDQQNOPO-UHFFFAOYSA-N
MW683.79 g/mol
LogP5.50
Rot. Bonds10

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742542) has the molecular formula C37H42FN7O5 and a molecular weight of 683.79 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742542
Molecular FormulaC37H42FN7O5
Molecular Weight683.79 g/mol
Exact Mass683.32
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(OC(C)(C)CN(C)C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H42FN7O5/c1-22(46)49-20-27-26(11-10-12-31(27)45-35(48)33-23(18-40-45)15-24(16-28(33)38)36(2,3)4)29-17-30(34(47)44(9)42-29)41-32-14-13-25(19-39-32)50-37(5,6)21-43(7)8/h10-19H,20-21H2,1-9H3,(H,39,41)
InChIKeyFVMZPBPDQQNOPO-UHFFFAOYSA-N
XLogP5.50
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742542) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(OC(C)(C)CN(C)C)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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is FVMZPBPDQQNOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O5/c1-22(46)49-20-27-26(11-10-12-31(27)45-35(48)33-23(18-40-45)15-24(16-28(33)38)36(2,3)4)29-17-30(34(47)44(9)42-29)41-32-14-13-25(19-39-32)50-37(5,6)21-43(7)8/h10-19H,20-21H2,1-9H3,(H,39,41).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 683.79 g/mol, XLogP of 5.50, 10 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-[1-(dimethylamino)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).