spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C12H12F3N3O4 — CID 68830991

IUPACspiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCNC2)O1
InChIInChI=1S/C10H11N3O2.C2HF3O2/c14-9-13-8-5-11-3-1-7(8)10(15-9)2-4-12-6-10;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6H2,(H,13,14);(H,6,7)
InChIKeyHBYSPMWJCOWFHF-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.47
Rot. Bonds

About spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68830991) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namespiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID68830991
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Namespiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCNC2)O1
InChIInChI=1S/C10H11N3O2.C2HF3O2/c14-9-13-8-5-11-3-1-7(8)10(15-9)2-4-12-6-10;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6H2,(H,13,14);(H,6,7)
InChIKeyHBYSPMWJCOWFHF-UHFFFAOYSA-N
XLogP1.47
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 68830991) is spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Nc2cnccc2C2(CCNC2)O1.
What is the InChIKey of spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HBYSPMWJCOWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2.C2HF3O2/c14-9-13-8-5-11-3-1-7(8)10(15-9)2-4-12-6-10;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6H2,(H,13,14);(H,6,7).
What are the key properties of spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 319.24 g/mol, XLogP of 1.47, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68830991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).