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

C22H19BrF3N3O5 — CID 66662057

IUPAC1'-[1-(3-bromophenyl)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(c4cccc(Br)c4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3.C2HF3O2/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-4,8,10-11H,5-7,9,12H2,(H,23,26);(H,6,7)
InChIKeyVLHNPIZOGIWHIT-UHFFFAOYSA-N
MW542.31 g/mol
LogP4.20
Rot. Bonds2

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

1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66662057) has the molecular formula C22H19BrF3N3O5 and a molecular weight of 542.31 g/mol. Its IUPAC name is 1'-[1-(3-bromophenyl)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-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID66662057
Molecular FormulaC22H19BrF3N3O5
Molecular Weight542.31 g/mol
Exact Mass541.05
IUPAC Name1'-[1-(3-bromophenyl)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(c4cccc(Br)c4)CC3)C2)O1
InChIInChI=1S/C20H18BrN3O3.C2HF3O2/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-4,8,10-11H,5-7,9,12H2,(H,23,26);(H,6,7)
InChIKeyVLHNPIZOGIWHIT-UHFFFAOYSA-N
XLogP4.20
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.31
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-bromophenyl)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-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 66662057) is 1'-[1-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)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(c4cccc(Br)c4)CC3)C2)O1.
What is the InChIKey of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VLHNPIZOGIWHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3.C2HF3O2/c21-14-3-1-2-13(10-14)19(5-6-19)17(25)24-9-7-20(12-24)15-4-8-22-11-16(15)23-18(26)27-20;3-2(4,5)1(6)7/h1-4,8,10-11H,5-7,9,12H2,(H,23,26);(H,6,7).
What are the key properties of 1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1'-[1-(3-bromophenyl)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 542.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-bromophenyl)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 66662057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).