6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

C25H22F3N3O2 — CID 53262181

IUPAC6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)15-31-20-13-19(16-5-2-1-3-6-16)22(30-23(20)33-14-21(31)32)17-7-9-18(10-8-17)24(29)11-4-12-24/h1-3,5-10,13H,4,11-12,14-15,29H2
InChIKeyOPDVFILITGRNEO-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.04
Rot. Bonds4

About 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 53262181) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID53262181
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)15-31-20-13-19(16-5-2-1-3-6-16)22(30-23(20)33-14-21(31)32)17-7-9-18(10-8-17)24(29)11-4-12-24/h1-3,5-10,13H,4,11-12,14-15,29H2
InChIKeyOPDVFILITGRNEO-UHFFFAOYSA-N
XLogP5.04
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (CID 53262181) is 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC(F)(F)F)C(=O)CO4)cc2)CCC1.
What is the InChIKey of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is OPDVFILITGRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)15-31-20-13-19(16-5-2-1-3-6-16)22(30-23(20)33-14-21(31)32)17-7-9-18(10-8-17)24(29)11-4-12-24/h1-3,5-10,13H,4,11-12,14-15,29H2.
What are the key properties of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 453.46 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 53262181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).