methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate

C22H20F2N4O5 — CID 126701344

About methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate

methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate (PubChem CID 126701344) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate
• PubChem CID: 126701344
• Molecular Formula: C22H20F2N4O5
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1F)n3CCCCO2
• InChI: InChI=1S/C22H20F2N4O5/c1-10(21(29)30-2)32-11-7-14-18-15(8-11)31-6-4-3-5-28(18)20(26-14)12-9-13(23)19-17(16(12)24)27-22(25)33-19/h7-10H,3-6H2,1-2H3,(H2,25,27)/t10-/m0/s1
• InChIKey: XWNUOOHDCNXCQY-JTQLQIEISA-N
• XLogP: 3.82
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate?

The IUPAC name of methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate (CID 126701344) is methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate?

The canonical SMILES for methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate is COC(=O)[C@H](C)Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1F)n3CCCCO2.

What is the InChIKey of methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate?

The InChIKey is XWNUOOHDCNXCQY-JTQLQIEISA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-10(21(29)30-2)32-11-7-14-18-15(8-11)31-6-4-3-5-28(18)20(26-14)12-9-13(23)19-17(16(12)24)27-22(25)33-19/h7-10H,3-6H2,1-2H3,(H2,25,27)/t10-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate?

methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate has a molecular weight of 458.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanoate is sourced from PubChem (CID 126701344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).