3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol

C22H22F3N5O5 — CID 126510377

IUPAC3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol
SMILESOCC(O)COc1cncc(NC(O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)14-3-1-2-13(8-14)16-4-5-17-20(27-16)30(6-7-34-17)21(33)29-18-9-26-10-19(28-18)35-12-15(32)11-31/h1-5,8-10,15,21,31-33H,6-7,11-12H2,(H,28,29)
InChIKeyANLIIFFTOCYZTG-UHFFFAOYSA-N
MW493.44 g/mol
LogP1.88
Rot. Bonds8

About 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol

3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol (PubChem CID 126510377) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol
PubChem CID126510377
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC Name3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol
SMILESOCC(O)COc1cncc(NC(O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)14-3-1-2-13(8-14)16-4-5-17-20(27-16)30(6-7-34-17)21(33)29-18-9-26-10-19(28-18)35-12-15(32)11-31/h1-5,8-10,15,21,31-33H,6-7,11-12H2,(H,28,29)
InChIKeyANLIIFFTOCYZTG-UHFFFAOYSA-N
XLogP1.88
TPSA133.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol (CID 126510377) is 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol is OCC(O)COc1cncc(NC(O)N2CCOc3ccc(-c4cccc(C(F)(F)F)c4)nc32)n1.
What is the InChIKey of 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol?
The InChIKey is ANLIIFFTOCYZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c23-22(24,25)14-3-1-2-13(8-14)16-4-5-17-20(27-16)30(6-7-34-17)21(33)29-18-9-26-10-19(28-18)35-12-15(32)11-31/h1-5,8-10,15,21,31-33H,6-7,11-12H2,(H,28,29).
What are the key properties of 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol?
3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol has a molecular weight of 493.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[hydroxy-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]methyl]amino]pyrazin-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 126510377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).