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

C23H22F3N3O6 — CID 66661987

IUPAC1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O4.C2HF3O2/c1-27-15-4-2-3-14(11-15)20(6-7-20)18(25)24-10-8-21(13-24)16-5-9-22-12-17(16)23-19(26)28-21;3-2(4,5)1(6)7/h2-5,9,11-12H,6-8,10,13H2,1H3,(H,23,26);(H,6,7)
InChIKeyDERVBDMMGQOUHD-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.44
Rot. Bonds3

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

1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66661987) has the molecular formula C23H22F3N3O6 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1'-[1-(3-methoxyphenyl)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-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID66661987
Molecular FormulaC23H22F3N3O6
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Name1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O4.C2HF3O2/c1-27-15-4-2-3-14(11-15)20(6-7-20)18(25)24-10-8-21(13-24)16-5-9-22-12-17(16)23-19(26)28-21;3-2(4,5)1(6)7/h2-5,9,11-12H,6-8,10,13H2,1H3,(H,23,26);(H,6,7)
InChIKeyDERVBDMMGQOUHD-UHFFFAOYSA-N
XLogP3.44
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-methoxyphenyl)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-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 66661987) is 1'-[1-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is COc1cccc(C2(C(=O)N3CCC4(C3)OC(=O)Nc3cnccc34)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DERVBDMMGQOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.C2HF3O2/c1-27-15-4-2-3-14(11-15)20(6-7-20)18(25)24-10-8-21(13-24)16-5-9-22-12-17(16)23-19(26)28-21;3-2(4,5)1(6)7/h2-5,9,11-12H,6-8,10,13H2,1H3,(H,23,26);(H,6,7).
What are the key properties of 1'-[1-(3-methoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1'-[1-(3-methoxyphenyl)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 493.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-methoxyphenyl)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 66661987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).