[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate

C36H35FN6O5 — CID 86686836

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cn3)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C36H35FN6O5/c1-22(44)48-21-28-27(6-5-7-30(28)43-35(46)33-25(20-40-43)16-26(18-29(33)37)36(2,3)4)23-10-11-38-32(17-23)41-31-9-8-24(19-39-31)34(45)42-12-14-47-15-13-42/h5-11,16-20H,12-15,21H2,1-4H3,(H,38,39,41)
InChIKeyQXPYSUDGBWAVQB-UHFFFAOYSA-N
MW650.71 g/mol
LogP5.56
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate (PubChem CID 86686836) has the molecular formula C36H35FN6O5 and a molecular weight of 650.71 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate
PubChem CID86686836
Molecular FormulaC36H35FN6O5
Molecular Weight650.71 g/mol
Exact Mass650.27
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cn3)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C36H35FN6O5/c1-22(44)48-21-28-27(6-5-7-30(28)43-35(46)33-25(20-40-43)16-26(18-29(33)37)36(2,3)4)23-10-11-38-32(17-23)41-31-9-8-24(19-39-31)34(45)42-12-14-47-15-13-42/h5-11,16-20H,12-15,21H2,1-4H3,(H,38,39,41)
InChIKeyQXPYSUDGBWAVQB-UHFFFAOYSA-N
XLogP5.56
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate (CID 86686836) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1c(-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cn3)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-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate?
The InChIKey is QXPYSUDGBWAVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O5/c1-22(44)48-21-28-27(6-5-7-30(28)43-35(46)33-25(20-40-43)16-26(18-29(33)37)36(2,3)4)23-10-11-38-32(17-23)41-31-9-8-24(19-39-31)34(45)42-12-14-47-15-13-42/h5-11,16-20H,12-15,21H2,1-4H3,(H,38,39,41).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate has a molecular weight of 650.71 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 86686836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).