2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

C25H23F3N4O7 — CID 90927439

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23F3N4O7/c26-25(27,28)22(33)21(24(34)35)15(13-4-6-16-18(10-13)38-12-37-16)11-20-31-19(32-39-20)3-1-2-14-5-7-17-23(30-14)29-8-9-36-17/h4-7,10,15,21H,1-3,8-9,11-12H2,(H,29,30)(H,34,35)
InChIKeyRZSMSAKXJQJFLB-UHFFFAOYSA-N
MW548.47 g/mol
LogP3.33
Rot. Bonds10

About 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90927439) has the molecular formula C25H23F3N4O7 and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID90927439
Molecular FormulaC25H23F3N4O7
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23F3N4O7/c26-25(27,28)22(33)21(24(34)35)15(13-4-6-16-18(10-13)38-12-37-16)11-20-31-19(32-39-20)3-1-2-14-5-7-17-23(30-14)29-8-9-36-17/h4-7,10,15,21H,1-3,8-9,11-12H2,(H,29,30)(H,34,35)
InChIKeyRZSMSAKXJQJFLB-UHFFFAOYSA-N
XLogP3.33
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90927439) is 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)C(C(=O)C(F)(F)F)C(Cc1nc(CCCc2ccc3c(n2)NCCO3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is RZSMSAKXJQJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O7/c26-25(27,28)22(33)21(24(34)35)15(13-4-6-16-18(10-13)38-12-37-16)11-20-31-19(32-39-20)3-1-2-14-5-7-17-23(30-14)29-8-9-36-17/h4-7,10,15,21H,1-3,8-9,11-12H2,(H,29,30)(H,34,35).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 548.47 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-2-[3-[3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90927439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).