1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C24H19F3N6O5 — CID 46243982

IUPAC1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESCc1cc(Oc2cc(N3CCC4(CC3)OC(=O)Nc3ncccc34)nc(C(F)(F)F)n2)cc2oc(=O)[nH]c12
InChIInChI=1S/C24H19F3N6O5/c1-12-9-13(10-15-18(12)31-21(34)37-15)36-17-11-16(29-20(30-17)24(25,26)27)33-7-4-23(5-8-33)14-3-2-6-28-19(14)32-22(35)38-23/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,31,34)(H,28,32,35)
InChIKeyCPVUULMTHUEUGN-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.48
Rot. Bonds3

About 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 46243982) has the molecular formula C24H19F3N6O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID46243982
Molecular FormulaC24H19F3N6O5
Molecular Weight528.45 g/mol
Exact Mass528.14
IUPAC Name1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESCc1cc(Oc2cc(N3CCC4(CC3)OC(=O)Nc3ncccc34)nc(C(F)(F)F)n2)cc2oc(=O)[nH]c12
InChIInChI=1S/C24H19F3N6O5/c1-12-9-13(10-15-18(12)31-21(34)37-15)36-17-11-16(29-20(30-17)24(25,26)27)33-7-4-23(5-8-33)14-3-2-6-28-19(14)32-22(35)38-23/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,31,34)(H,28,32,35)
InChIKeyCPVUULMTHUEUGN-UHFFFAOYSA-N
XLogP4.48
TPSA135.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 46243982) is 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is Cc1cc(Oc2cc(N3CCC4(CC3)OC(=O)Nc3ncccc34)nc(C(F)(F)F)n2)cc2oc(=O)[nH]c12.
What is the InChIKey of 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The InChIKey is CPVUULMTHUEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O5/c1-12-9-13(10-15-18(12)31-21(34)37-15)36-17-11-16(29-20(30-17)24(25,26)27)33-7-4-23(5-8-33)14-3-2-6-28-19(14)32-22(35)38-23/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,31,34)(H,28,32,35).
What are the key properties of 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 528.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-[(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 46243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).