5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one

C39H39BrFN9O5 — CID 162145992

IUPAC5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCCc1c(-c2cc(Nc3ncc(C)o3)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1cnc(Nc2cc(Br)cn(C)c2=O)o1
InChIInChI=1S/C29H29FN6O3.C10H10BrN3O2/c1-7-20-21(18-11-23(26(37)35(6)15-18)34-28-32-13-16(2)39-28)8-9-31-25(20)36-27(38)24-17(14-33-36)10-19(12-22(24)30)29(3,4)5;1-6-4-12-10(16-6)13-8-3-7(11)5-14(2)9(8)15/h8-15H,7H2,1-6H3,(H,32,34);3-5H,1-2H3,(H,12,13)
InChIKeyZKOGKIWOWLJJSR-UHFFFAOYSA-N
MW812.70 g/mol
LogP7.37
Rot. Bonds7

About 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one

5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one (PubChem CID 162145992) has the molecular formula C39H39BrFN9O5 and a molecular weight of 812.70 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one
PubChem CID162145992
Molecular FormulaC39H39BrFN9O5
Molecular Weight812.70 g/mol
Exact Mass811.22
IUPAC Name5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one
SMILESCCc1c(-c2cc(Nc3ncc(C)o3)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1cnc(Nc2cc(Br)cn(C)c2=O)o1
InChIInChI=1S/C29H29FN6O3.C10H10BrN3O2/c1-7-20-21(18-11-23(26(37)35(6)15-18)34-28-32-13-16(2)39-28)8-9-31-25(20)36-27(38)24-17(14-33-36)10-19(12-22(24)30)29(3,4)5;1-6-4-12-10(16-6)13-8-3-7(11)5-14(2)9(8)15/h8-15H,7H2,1-6H3,(H,32,34);3-5H,1-2H3,(H,12,13)
InChIKeyZKOGKIWOWLJJSR-UHFFFAOYSA-N
XLogP7.37
TPSA167.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.70
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one?
The IUPAC name of 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one (CID 162145992) is 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one?
The canonical SMILES for 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one is CCc1c(-c2cc(Nc3ncc(C)o3)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1cnc(Nc2cc(Br)cn(C)c2=O)o1.
What is the InChIKey of 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one?
The InChIKey is ZKOGKIWOWLJJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3.C10H10BrN3O2/c1-7-20-21(18-11-23(26(37)35(6)15-18)34-28-32-13-16(2)39-28)8-9-31-25(20)36-27(38)24-17(14-33-36)10-19(12-22(24)30)29(3,4)5;1-6-4-12-10(16-6)13-8-3-7(11)5-14(2)9(8)15/h8-15H,7H2,1-6H3,(H,32,34);3-5H,1-2H3,(H,12,13).
What are the key properties of 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one?
5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one has a molecular weight of 812.70 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)amino]pyridin-2-one;6-tert-butyl-2-[3-ethyl-4-[1-methyl-5-[(5-methyl-1,3-oxazol-2-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 162145992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).