[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

C26H23F2N3O4 — CID 88926626

IUPAC[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)F)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C26H23F2N3O4/c27-21(28)14-31-20-13-19(16-5-2-1-3-6-16)23(29-24(20)35-15-22(31)32)17-7-9-18(10-8-17)26(11-4-12-26)30-25(33)34/h1-3,5-10,13,21,30H,4,11-12,14-15H2,(H,33,34)
InChIKeyAPWXZVLBJMYIQY-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.05
Rot. Bonds6

About [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 88926626) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID88926626
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)F)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C26H23F2N3O4/c27-21(28)14-31-20-13-19(16-5-2-1-3-6-16)23(29-24(20)35-15-22(31)32)17-7-9-18(10-8-17)26(11-4-12-26)30-25(33)34/h1-3,5-10,13,21,30H,4,11-12,14-15H2,(H,33,34)
InChIKeyAPWXZVLBJMYIQY-UHFFFAOYSA-N
XLogP5.05
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 88926626) is [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)F)C(=O)CO4)cc2)CCC1.
What is the InChIKey of [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is APWXZVLBJMYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c27-21(28)14-31-20-13-19(16-5-2-1-3-6-16)23(29-24(20)35-15-22(31)32)17-7-9-18(10-8-17)26(11-4-12-26)30-25(33)34/h1-3,5-10,13,21,30H,4,11-12,14-15H2,(H,33,34).
What are the key properties of [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 479.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[1-(2,2-difluoroethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 88926626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).