[(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C32H29F2N3O6S — CID 155705308

About [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155705308) has the molecular formula C32H29F2N3O6S and a molecular weight of 621.66 g/mol. Its IUPAC name is [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 155705308
• Molecular Formula: C32H29F2N3O6S
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.17
• IUPAC Name: [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: C/C=C\C=C1\CCN2C(=O)c3c(OCOC(=O)OC)c(=O)ccn3N(C3c4ccccc4SCc4c3ccc(F)c4F)[C@@H]2C1
• InChI: InChI=1S/C32H29F2N3O6S/c1-3-4-7-19-12-14-35-26(16-19)37(36-15-13-24(38)30(29(36)31(35)39)42-18-43-32(40)41-2)28-20-10-11-23(33)27(34)22(20)17-44-25-9-6-5-8-21(25)28/h3-11,13,15,26,28H,12,14,16-18H2,1-2H3/b4-3-,19-7-/t26-,28?/m1/s1
• InChIKey: LHTOLSBTQXKGBB-FCINWDOZSA-N
• XLogP: 5.66
• TPSA: 90.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155705308) is [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is C/C=C\C=C1\CCN2C(=O)c3c(OCOC(=O)OC)c(=O)ccn3N(C3c4ccccc4SCc4c3ccc(F)c4F)[C@@H]2C1.

What is the InChIKey of [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The InChIKey is LHTOLSBTQXKGBB-FCINWDOZSA-N. The full InChI is InChI=1S/C32H29F2N3O6S/c1-3-4-7-19-12-14-35-26(16-19)37(36-15-13-24(38)30(29(36)31(35)39)42-18-43-32(40)41-2)28-20-10-11-23(33)27(34)22(20)17-44-25-9-6-5-8-21(25)28/h3-11,13,15,26,28H,12,14,16-18H2,1-2H3/b4-3-,19-7-/t26-,28?/m1/s1.

What are the key properties of [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

[(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 621.66 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5Z)-5-[(Z)-but-2-enylidene]-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155705308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).