(2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane

C27H25F2N3O4S — CID 165023247

About (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane

(2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane (PubChem CID 165023247) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane.

Molecular Properties

• Compound Name: (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane
• PubChem CID: 165023247
• Molecular Formula: C27H25F2N3O4S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.15
• IUPAC Name: (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane
• SMILES: O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3c(ccc(F)c3F)[C@@H]2c2ccccc2)CCC1.S
• InChI: InChI=1S/C27H23F2N3O4.H2S/c28-19-9-8-18-22(17-6-2-1-3-7-17)32-16-30(26(35)23-24(34)20(33)10-14-31(23)32)27(11-4-12-27)13-5-15-36-25(18)21(19)29;/h1-3,5-10,13-14,22,34H,4,11-12,15-16H2;1H2/b13-5+;/t22-;/m0./s1
• InChIKey: LMJJGBPIZLLMIO-OAWHSVJSSA-N
• XLogP: 3.96
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane?

The IUPAC name of (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane (CID 165023247) is (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane.

What is the SMILES notation for (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane?

The canonical SMILES for (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane is O=C1c2c(O)c(=O)ccn2N2CN1C1(/C=C/COc3c(ccc(F)c3F)[C@@H]2c2ccccc2)CCC1.S.

What is the InChIKey of (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane?

The InChIKey is LMJJGBPIZLLMIO-OAWHSVJSSA-N. The full InChI is InChI=1S/C27H23F2N3O4.H2S/c28-19-9-8-18-22(17-6-2-1-3-7-17)32-16-30(26(35)23-24(34)20(33)10-14-31(23)32)27(11-4-12-27)13-5-15-36-25(18)21(19)29;/h1-3,5-10,13-14,22,34H,4,11-12,15-16H2;1H2/b13-5+;/t22-;/m0./s1.

What are the key properties of (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane?

(2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane has a molecular weight of 525.58 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;sulfane is sourced from PubChem (CID 165023247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).