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

C32H34FN7O4 — CID 86684022

IUPAC6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CC(C)(C)OC3)c1=O
InChIInChI=1S/C32H34FN7O4/c1-31(2,3)20-9-18-13-35-40(30(43)27(18)24(33)11-20)28-23(15-41)22(7-8-34-28)19-10-25(29(42)38(6)14-19)36-26-12-21-16-44-32(4,5)17-39(21)37-26/h7-14,41H,15-17H2,1-6H3,(H,36,37)
InChIKeyWMBBCVJATDQPCS-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.32
Rot. Bonds5

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

6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one (PubChem CID 86684022) has the molecular formula C32H34FN7O4 and a molecular weight of 599.67 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
PubChem CID86684022
Molecular FormulaC32H34FN7O4
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Name6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CC(C)(C)OC3)c1=O
InChIInChI=1S/C32H34FN7O4/c1-31(2,3)20-9-18-13-35-40(30(43)27(18)24(33)11-20)28-23(15-41)22(7-8-34-28)19-10-25(29(42)38(6)14-19)36-26-12-21-16-44-32(4,5)17-39(21)37-26/h7-14,41H,15-17H2,1-6H3,(H,36,37)
InChIKeyWMBBCVJATDQPCS-UHFFFAOYSA-N
XLogP4.32
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one (CID 86684022) is 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CC(C)(C)OC3)c1=O.
What is the InChIKey of 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
The InChIKey is WMBBCVJATDQPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O4/c1-31(2,3)20-9-18-13-35-40(30(43)27(18)24(33)11-20)28-23(15-41)22(7-8-34-28)19-10-25(29(42)38(6)14-19)36-26-12-21-16-44-32(4,5)17-39(21)37-26/h7-14,41H,15-17H2,1-6H3,(H,36,37).
What are the key properties of 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one?
6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one has a molecular weight of 599.67 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-[5-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 86684022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).