(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione

C28H24FN3O4S — CID 164607665

IUPAC(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)cc4c3[C@H]2c2ccccc2SC4)CCC1
InChIInChI=1S/C28H24FN3O4S/c29-18-13-17-15-37-22-6-2-1-5-19(22)24-23(17)21(14-18)36-12-4-10-28(8-3-9-28)30-16-32(24)31-11-7-20(33)26(34)25(31)27(30)35/h1-2,4-7,10-11,13-14,24,34H,3,8-9,12,15-16H2/b10-4-/t24-/m1/s1
InChIKeyCGAUUUUORWATJY-ZNMCKTMUSA-N
MW517.58 g/mol
LogP4.31
Rot. Bonds

About (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione

(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione (PubChem CID 164607665) has the molecular formula C28H24FN3O4S and a molecular weight of 517.58 g/mol. Its IUPAC name is (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione.

Molecular Properties

Compound Name(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione
PubChem CID164607665
Molecular FormulaC28H24FN3O4S
Molecular Weight517.58 g/mol
Exact Mass517.15
IUPAC Name(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)cc4c3[C@H]2c2ccccc2SC4)CCC1
InChIInChI=1S/C28H24FN3O4S/c29-18-13-17-15-37-22-6-2-1-5-19(22)24-23(17)21(14-18)36-12-4-10-28(8-3-9-28)30-16-32(24)31-11-7-20(33)26(34)25(31)27(30)35/h1-2,4-7,10-11,13-14,24,34H,3,8-9,12,15-16H2/b10-4-/t24-/m1/s1
InChIKeyCGAUUUUORWATJY-ZNMCKTMUSA-N
XLogP4.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione?
The IUPAC name of (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione (CID 164607665) is (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione.
What is the SMILES notation for (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione?
The canonical SMILES for (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C\COc3cc(F)cc4c3[C@H]2c2ccccc2SC4)CCC1.
What is the InChIKey of (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione?
The InChIKey is CGAUUUUORWATJY-ZNMCKTMUSA-N. The full InChI is InChI=1S/C28H24FN3O4S/c29-18-13-17-15-37-22-6-2-1-5-19(22)24-23(17)21(14-18)36-12-4-10-28(8-3-9-28)30-16-32(24)31-11-7-20(33)26(34)25(31)27(30)35/h1-2,4-7,10-11,13-14,24,34H,3,8-9,12,15-16H2/b10-4-/t24-/m1/s1.
What are the key properties of (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione?
(1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione has a molecular weight of 517.58 g/mol, XLogP of 4.31, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12E)-18-fluoro-7-hydroxyspiro[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]-6,9-dione is sourced from PubChem (CID 164607665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).