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

C25H22F3N3O8 — CID 90895041

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F3N3O8/c26-25(27,28)22(33)21(24(34)35)16(13-1-3-17-19(9-13)38-12-37-17)10-15-11-20(32)31(39-15)7-5-14-2-4-18-23(30-14)29-6-8-36-18/h1-4,9,11,16,21H,5-8,10,12H2,(H,29,30)(H,34,35)
InChIKeyQCMZYNNTCRSPFY-UHFFFAOYSA-N
MW549.46 g/mol
LogP2.77
Rot. Bonds9

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

2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 90895041) has the molecular formula C25H22F3N3O8 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID90895041
Molecular FormulaC25H22F3N3O8
Molecular Weight549.46 g/mol
Exact Mass549.14
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F3N3O8/c26-25(27,28)22(33)21(24(34)35)16(13-1-3-17-19(9-13)38-12-37-17)10-15-11-20(32)31(39-15)7-5-14-2-4-18-23(30-14)29-6-8-36-18/h1-4,9,11,16,21H,5-8,10,12H2,(H,29,30)(H,34,35)
InChIKeyQCMZYNNTCRSPFY-UHFFFAOYSA-N
XLogP2.77
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 90895041) is 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is O=C(O)C(C(=O)C(F)(F)F)C(Cc1cc(=O)n(CCc2ccc3c(n2)NCCO3)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is QCMZYNNTCRSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O8/c26-25(27,28)22(33)21(24(34)35)16(13-1-3-17-19(9-13)38-12-37-17)10-15-11-20(32)31(39-15)7-5-14-2-4-18-23(30-14)29-6-8-36-18/h1-4,9,11,16,21H,5-8,10,12H2,(H,29,30)(H,34,35).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 549.46 g/mol, XLogP of 2.77, 9 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-[2-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethyl]-3-oxo-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 90895041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).