[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

C43H50FN7O6 — CID 59473775

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C43H50FN7O6/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49/h10-14,19-23,25H,15-18,24,26H2,1-9H3
InChIKeyWCAMKVNIIXNZJK-UHFFFAOYSA-N
MW779.91 g/mol
LogP6.47
Rot. Bonds8

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (PubChem CID 59473775) has the molecular formula C43H50FN7O6 and a molecular weight of 779.91 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
PubChem CID59473775
Molecular FormulaC43H50FN7O6
Molecular Weight779.91 g/mol
Exact Mass779.38
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C43H50FN7O6/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49/h10-14,19-23,25H,15-18,24,26H2,1-9H3
InChIKeyWCAMKVNIIXNZJK-UHFFFAOYSA-N
XLogP6.47
TPSA132.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]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-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (CID 59473775) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)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-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The InChIKey is WCAMKVNIIXNZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN7O6/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49/h10-14,19-23,25H,15-18,24,26H2,1-9H3.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate has a molecular weight of 779.91 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 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-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 59473775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).