[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C34H36FN7O5 — CID 86684021

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CC(C)(C)OC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C34H36FN7O5/c1-19(43)46-17-25-24(8-9-36-30(25)42-32(45)29-20(14-37-42)10-22(12-26(29)35)33(2,3)4)21-11-27(31(44)40(7)15-21)38-28-13-23-16-47-34(5,6)18-41(23)39-28/h8-15H,16-18H2,1-7H3,(H,38,39)
InChIKeyXSJIPGBGMXIPGJ-UHFFFAOYSA-N
MW641.70 g/mol
LogP4.89
Rot. Bonds6

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684021) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684021
Molecular FormulaC34H36FN7O5
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CC(C)(C)OC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C34H36FN7O5/c1-19(43)46-17-25-24(8-9-36-30(25)42-32(45)29-20(14-37-42)10-22(12-26(29)35)33(2,3)4)21-11-27(31(44)40(7)15-21)38-28-13-23-16-47-34(5,6)18-41(23)39-28/h8-15H,16-18H2,1-7H3,(H,38,39)
InChIKeyXSJIPGBGMXIPGJ-UHFFFAOYSA-N
XLogP4.89
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]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)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684021) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CC(C)(C)OC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is XSJIPGBGMXIPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-19(43)46-17-25-24(8-9-36-30(25)42-32(45)29-20(14-37-42)10-22(12-26(29)35)33(2,3)4)21-11-27(31(44)40(7)15-21)38-28-13-23-16-47-34(5,6)18-41(23)39-28/h8-15H,16-18H2,1-7H3,(H,38,39).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 641.70 g/mol, XLogP of 4.89, 6 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)-4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).