[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate

C40H45FN6O6 — CID 59473763

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCCNCc1ccc(N(C(=O)OC(C)(C)C)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C40H45FN6O6/c1-10-42-19-25-14-15-34(43-20-25)46(38(51)53-40(6,7)8)33-17-27(22-45(9)36(33)49)29-12-11-13-32(30(29)23-52-24(2)48)47-37(50)35-26(21-44-47)16-28(18-31(35)41)39(3,4)5/h11-18,20-22,42H,10,19,23H2,1-9H3
InChIKeyLEOUOSUBXVIAPJ-UHFFFAOYSA-N
MW724.83 g/mol
LogP6.83
Rot. Bonds9

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate (PubChem CID 59473763) has the molecular formula C40H45FN6O6 and a molecular weight of 724.83 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate
PubChem CID59473763
Molecular FormulaC40H45FN6O6
Molecular Weight724.83 g/mol
Exact Mass724.34
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCCNCc1ccc(N(C(=O)OC(C)(C)C)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C40H45FN6O6/c1-10-42-19-25-14-15-34(43-20-25)46(38(51)53-40(6,7)8)33-17-27(22-45(9)36(33)49)29-12-11-13-32(30(29)23-52-24(2)48)47-37(50)35-26(21-44-47)16-28(18-31(35)41)39(3,4)5/h11-18,20-22,42H,10,19,23H2,1-9H3
InChIKeyLEOUOSUBXVIAPJ-UHFFFAOYSA-N
XLogP6.83
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate (CID 59473763) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate is CCNCc1ccc(N(C(=O)OC(C)(C)C)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)nc1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The InChIKey is LEOUOSUBXVIAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN6O6/c1-10-42-19-25-14-15-34(43-20-25)46(38(51)53-40(6,7)8)33-17-27(22-45(9)36(33)49)29-12-11-13-32(30(29)23-52-24(2)48)47-37(50)35-26(21-44-47)16-28(18-31(35)41)39(3,4)5/h11-18,20-22,42H,10,19,23H2,1-9H3.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate has a molecular weight of 724.83 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 59473763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).