tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

C30H30F3N3O5 — CID 67254380

IUPACtert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CC(O)C1
InChIInChI=1S/C30H30F3N3O5/c1-28(2,3)36(27(39)40)29(14-21(37)15-29)20-11-9-19(10-12-20)25-22(18-7-5-4-6-8-18)13-23-26(34-25)41-16-24(38)35(23)17-30(31,32)33/h4-13,21,37H,14-17H2,1-3H3,(H,39,40)
InChIKeyUANCPHNSRAJSQM-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67254380) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67254380
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Nametert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CC(O)C1
InChIInChI=1S/C30H30F3N3O5/c1-28(2,3)36(27(39)40)29(14-21(37)15-29)20-11-9-19(10-12-20)25-22(18-7-5-4-6-8-18)13-23-26(34-25)41-16-24(38)35(23)17-30(31,32)33/h4-13,21,37H,14-17H2,1-3H3,(H,39,40)
InChIKeyUANCPHNSRAJSQM-UHFFFAOYSA-N
XLogP5.83
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67254380) is tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CC(O)C1.
What is the InChIKey of tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is UANCPHNSRAJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-28(2,3)36(27(39)40)29(14-21(37)15-29)20-11-9-19(10-12-20)25-22(18-7-5-4-6-8-18)13-23-26(34-25)41-16-24(38)35(23)17-30(31,32)33/h4-13,21,37H,14-17H2,1-3H3,(H,39,40).
What are the key properties of tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 569.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67254380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).