2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione

C32H16F4N2O5S2 — CID 164759316

About 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 164759316) has the molecular formula C32H16F4N2O5S2 and a molecular weight of 648.62 g/mol. Its IUPAC name is 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
• PubChem CID: 164759316
• Molecular Formula: C32H16F4N2O5S2
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.04
• IUPAC Name: 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
• SMILES: O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C32H16F4N2O5S2/c33-18-6-12-13(7-19(18)34)25(40)16(24(12)39)10-22-37-30-28(44-22)29-31(43-32(30)4-2-1-3-5-32)38-23(45-29)11-17-26(41)14-8-20(35)21(36)9-15(14)27(17)42/h6-11H,1-5H2
• InChIKey: LSZXWUMJXBMXJD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 103.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 164759316) is 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione.

What is the SMILES notation for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The InChIKey is LSZXWUMJXBMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F4N2O5S2/c33-18-6-12-13(7-19(18)34)25(40)16(24(12)39)10-22-37-30-28(44-22)29-31(43-32(30)4-2-1-3-5-32)38-23(45-29)11-17-26(41)14-8-20(35)21(36)9-15(14)27(17)42/h6-11H,1-5H2.

What are the key properties of 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione?

2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 648.62 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164759316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).