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

C23H22F3N3O5 — CID 66661892

IUPAC1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-14-2-4-15(5-3-14)20(7-8-20)18(25)24-11-9-21(13-24)16-6-10-22-12-17(16)23-19(26)27-21;3-2(4,5)1(6)7/h2-6,10,12H,7-9,11,13H2,1H3,(H,23,26);(H,6,7)
InChIKeyMEJRVMYAFYRLRG-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.74
Rot. Bonds2

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

1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66661892) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID66661892
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-14-2-4-15(5-3-14)20(7-8-20)18(25)24-11-9-21(13-24)16-6-10-22-12-17(16)23-19(26)27-21;3-2(4,5)1(6)7/h2-6,10,12H,7-9,11,13H2,1H3,(H,23,26);(H,6,7)
InChIKeyMEJRVMYAFYRLRG-UHFFFAOYSA-N
XLogP3.74
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(2-fluorobenzoyl)spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134795342
1'-benzoylspiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134791952
1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66661987
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662057
1'-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662252
1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662424
1'-[1-(4-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662556
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662581
1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662589
1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66991720
[6-fluoro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl-pyridin-3-ylcarbamic acid
CID 68489351
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 68830991

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 66661892) is 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]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 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MEJRVMYAFYRLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C2HF3O2/c1-14-2-4-15(5-3-14)20(7-8-20)18(25)24-11-9-21(13-24)16-6-10-22-12-17(16)23-19(26)27-21;3-2(4,5)1(6)7/h2-6,10,12H,7-9,11,13H2,1H3,(H,23,26);(H,6,7).
What are the key properties of 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66661892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).