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

C27H24F3N3O5 — CID 67256840

IUPAC[3-hydroxy-3-methyl-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC1(O)CC(NC(=O)O)(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)C1
InChIInChI=1S/C27H24F3N3O5/c1-25(37)13-26(14-25,32-24(35)36)18-9-7-17(8-10-18)22-19(16-5-3-2-4-6-16)11-20-23(31-22)38-12-21(34)33(20)15-27(28,29)30/h2-11,32,37H,12-15H2,1H3,(H,35,36)
InChIKeyJQDHDLDLAYKIRK-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.71
Rot. Bonds5

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

[3-hydroxy-3-methyl-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 67256840) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is [3-hydroxy-3-methyl-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 Name[3-hydroxy-3-methyl-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 CID67256840
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name[3-hydroxy-3-methyl-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC1(O)CC(NC(=O)O)(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)C1
InChIInChI=1S/C27H24F3N3O5/c1-25(37)13-26(14-25,32-24(35)36)18-9-7-17(8-10-18)22-19(16-5-3-2-4-6-16)11-20-23(31-22)38-12-21(34)33(20)15-27(28,29)30/h2-11,32,37H,12-15H2,1H3,(H,35,36)
InChIKeyJQDHDLDLAYKIRK-UHFFFAOYSA-N
XLogP4.71
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-methyl-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 [3-hydroxy-3-methyl-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 67256840) is [3-hydroxy-3-methyl-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 [3-hydroxy-3-methyl-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 [3-hydroxy-3-methyl-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 CC1(O)CC(NC(=O)O)(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)C1.
What is the InChIKey of [3-hydroxy-3-methyl-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 JQDHDLDLAYKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-25(37)13-26(14-25,32-24(35)36)18-9-7-17(8-10-18)22-19(16-5-3-2-4-6-16)11-20-23(31-22)38-12-21(34)33(20)15-27(28,29)30/h2-11,32,37H,12-15H2,1H3,(H,35,36).
What are the key properties of [3-hydroxy-3-methyl-1-[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
[3-hydroxy-3-methyl-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 527.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-methyl-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 67256840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).