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

C22H19ClF3N3O5 — CID 66662589

IUPAC1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[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(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)O1
InChIInChI=1S/C20H18ClN3O3.C2HF3O2/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,23,26);(H,6,7)
InChIKeyOGXWBRZGERGJDX-UHFFFAOYSA-N
MW497.86 g/mol
LogP4.09
Rot. Bonds2

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

1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66662589) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is 1'-[1-(4-chlorophenyl)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-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID66662589
Molecular FormulaC22H19ClF3N3O5
Molecular Weight497.86 g/mol
Exact Mass497.10
IUPAC Name1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[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(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)O1
InChIInChI=1S/C20H18ClN3O3.C2HF3O2/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,23,26);(H,6,7)
InChIKeyOGXWBRZGERGJDX-UHFFFAOYSA-N
XLogP4.09
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-chlorophenyl)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-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 66662589) is 1'-[1-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)cyclopropanecarbonyl]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(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)O1.
What is the InChIKey of 1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OGXWBRZGERGJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3.C2HF3O2/c21-14-3-1-13(2-4-14)19(6-7-19)17(25)24-10-8-20(12-24)15-5-9-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-5,9,11H,6-8,10,12H2,(H,23,26);(H,6,7).
What are the key properties of 1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1'-[1-(4-chlorophenyl)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 497.86 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-chlorophenyl)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 66662589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).