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

C28H24F3N3O6 — CID 66662556

IUPAC1'-[1-(4-phenoxyphenyl)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(Oc5ccccc5)cc4)CC3)C2)O1
InChIInChI=1S/C26H23N3O4.C2HF3O2/c30-23(29-15-13-26(17-29)21-10-14-27-16-22(21)28-24(31)33-26)25(11-12-25)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-10,14,16H,11-13,15,17H2,(H,28,31);(H,6,7)
InChIKeyVRWMIAVIXNOHOB-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.23
Rot. Bonds4

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

1'-[1-(4-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66662556) has the molecular formula C28H24F3N3O6 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1'-[1-(4-phenoxyphenyl)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-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID66662556
Molecular FormulaC28H24F3N3O6
Molecular Weight555.51 g/mol
Exact Mass555.16
IUPAC Name1'-[1-(4-phenoxyphenyl)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(Oc5ccccc5)cc4)CC3)C2)O1
InChIInChI=1S/C26H23N3O4.C2HF3O2/c30-23(29-15-13-26(17-29)21-10-14-27-16-22(21)28-24(31)33-26)25(11-12-25)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-10,14,16H,11-13,15,17H2,(H,28,31);(H,6,7)
InChIKeyVRWMIAVIXNOHOB-UHFFFAOYSA-N
XLogP5.23
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-phenoxyphenyl)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-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 66662556) is 1'-[1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc5ccccc5)cc4)CC3)C2)O1.
What is the InChIKey of 1'-[1-(4-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VRWMIAVIXNOHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4.C2HF3O2/c30-23(29-15-13-26(17-29)21-10-14-27-16-22(21)28-24(31)33-26)25(11-12-25)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-10,14,16H,11-13,15,17H2,(H,28,31);(H,6,7).
What are the key properties of 1'-[1-(4-phenoxyphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1'-[1-(4-phenoxyphenyl)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 555.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-phenoxyphenyl)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 66662556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).