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

C37H35FN8O5 — CID 86686828

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H35FN8O5/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43)
InChIKeyLUQZXSMXSUSWBD-UHFFFAOYSA-N
MW690.74 g/mol
LogP5.21
Rot. Bonds7

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

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 86686828) has the molecular formula C37H35FN8O5 and a molecular weight of 690.74 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
PubChem CID86686828
Molecular FormulaC37H35FN8O5
Molecular Weight690.74 g/mol
Exact Mass690.27
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H35FN8O5/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43)
InChIKeyLUQZXSMXSUSWBD-UHFFFAOYSA-N
XLogP5.21
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-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-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate (CID 86686828) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)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-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The InChIKey is LUQZXSMXSUSWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O5/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 690.74 g/mol, XLogP of 5.21, 7 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-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).