1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

C21H18F3N3O3S — CID 66991720

IUPAC1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20/h1-5,9,11H,6-8,10,12H2,(H,26,29)
InChIKeyDZHGSOFCXPNFAC-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.41
Rot. Bonds3

About 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one

1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (PubChem CID 66991720) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
PubChem CID66991720
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
SMILESO=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20/h1-5,9,11H,6-8,10,12H2,(H,26,29)
InChIKeyDZHGSOFCXPNFAC-UHFFFAOYSA-N
XLogP4.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(2-fluorobenzoyl)spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134795342
1'-benzoylspiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 134791952
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66661892
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
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 66662581
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
2,2,2-trifluoroacetic acid;1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 87094936
1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66661893
1'-[1-(3-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662058
1'-[1-(4-bromophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662582
1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662590

Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one (CID 66991720) is 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is O=C1Nc2cnccc2C2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)O1.
What is the InChIKey of 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is DZHGSOFCXPNFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)31-14-3-1-13(2-4-14)19(6-7-19)17(28)27-10-8-20(12-27)15-5-9-25-11-16(15)26-18(29)30-20/h1-5,9,11H,6-8,10,12H2,(H,26,29).
What are the key properties of 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one?
1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 449.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 66991720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).