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

C22H18Cl2F3N3O5 — CID 68857964

IUPAC1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[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=C1OC2(CCNC2)c2ccncc2N1C(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O3.C2HF3O2/c21-12-1-2-13(15(22)9-12)19(4-5-19)17(26)25-16-10-23-7-3-14(16)20(28-18(25)27)6-8-24-11-20;3-2(4,5)1(6)7/h1-3,7,9-10,24H,4-6,8,11H2;(H,6,7)
InChIKeyGIWOTSQTYAYUTP-UHFFFAOYSA-N
MW532.30 g/mol
LogP4.43
Rot. Bonds2

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

1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68857964) has the molecular formula C22H18Cl2F3N3O5 and a molecular weight of 532.30 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID68857964
Molecular FormulaC22H18Cl2F3N3O5
Molecular Weight532.30 g/mol
Exact Mass531.06
IUPAC Name1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[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=C1OC2(CCNC2)c2ccncc2N1C(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O3.C2HF3O2/c21-12-1-2-13(15(22)9-12)19(4-5-19)17(26)25-16-10-23-7-3-14(16)20(28-18(25)27)6-8-24-11-20;3-2(4,5)1(6)7/h1-3,7,9-10,24H,4-6,8,11H2;(H,6,7)
InChIKeyGIWOTSQTYAYUTP-UHFFFAOYSA-N
XLogP4.43
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.30
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 68857964) is 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[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-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[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=C1OC2(CCNC2)c2ccncc2N1C(=O)C1(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GIWOTSQTYAYUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3.C2HF3O2/c21-12-1-2-13(15(22)9-12)19(4-5-19)17(26)25-16-10-23-7-3-14(16)20(28-18(25)27)6-8-24-11-20;3-2(4,5)1(6)7/h1-3,7,9-10,24H,4-6,8,11H2;(H,6,7).
What are the key properties of 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 532.30 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]spiro[pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).