[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate

C32H26F2N4O7S — CID 166888212

IUPAC[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N1CN(C2=O)C2(/C=C\COc3cc(F)c(F)c4c3C1c1cccc(C#N)c1SC4)CCC2
InChIInChI=1S/C32H26F2N4O7S/c1-42-31(41)45-17-44-28-22(39)7-11-37-27(28)30(40)36-16-38(37)26-19-6-2-5-18(14-35)29(19)46-15-20-24(26)23(13-21(33)25(20)34)43-12-4-10-32(36)8-3-9-32/h2,4-7,10-11,13,26H,3,8-9,12,15-17H2,1H3/b10-4-
InChIKeyLMHFDAGLUKHIKJ-WMZJFQQLSA-N
MW648.64 g/mol
LogP4.74
Rot. Bonds3

About [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate

[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate (PubChem CID 166888212) has the molecular formula C32H26F2N4O7S and a molecular weight of 648.64 g/mol. Its IUPAC name is [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate
PubChem CID166888212
Molecular FormulaC32H26F2N4O7S
Molecular Weight648.64 g/mol
Exact Mass648.15
IUPAC Name[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N1CN(C2=O)C2(/C=C\COc3cc(F)c(F)c4c3C1c1cccc(C#N)c1SC4)CCC2
InChIInChI=1S/C32H26F2N4O7S/c1-42-31(41)45-17-44-28-22(39)7-11-37-27(28)30(40)36-16-38(37)26-19-6-2-5-18(14-35)29(19)46-15-20-24(26)23(13-21(33)25(20)34)43-12-4-10-32(36)8-3-9-32/h2,4-7,10-11,13,26H,3,8-9,12,15-17H2,1H3/b10-4-
InChIKeyLMHFDAGLUKHIKJ-WMZJFQQLSA-N
XLogP4.74
TPSA123.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate?
The IUPAC name of [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate (CID 166888212) is [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N1CN(C2=O)C2(/C=C\COc3cc(F)c(F)c4c3C1c1cccc(C#N)c1SC4)CCC2.
What is the InChIKey of [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate?
The InChIKey is LMHFDAGLUKHIKJ-WMZJFQQLSA-N. The full InChI is InChI=1S/C32H26F2N4O7S/c1-42-31(41)45-17-44-28-22(39)7-11-37-27(28)30(40)36-16-38(37)26-19-6-2-5-18(14-35)29(19)46-15-20-24(26)23(13-21(33)25(20)34)43-12-4-10-32(36)8-3-9-32/h2,4-7,10-11,13,26H,3,8-9,12,15-17H2,1H3/b10-4-.
What are the key properties of [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate?
[(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate has a molecular weight of 648.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E)-24-cyano-18,19-difluoro-6,9-dioxospiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclobutane]-7-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 166888212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).