[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate

C27H23F2N3O8S — CID 153289898

About [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate

[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate (PubChem CID 153289898) has the molecular formula C27H23F2N3O8S and a molecular weight of 587.56 g/mol. Its IUPAC name is [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate
• PubChem CID: 153289898
• Molecular Formula: C27H23F2N3O8S
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.12
• IUPAC Name: [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(c(=O)[nH]c1=O)C(C1c3ccccc3SCc3c1ccc(F)c3F)C1COCCN1C2=O
• InChI: InChI=1S/C27H23F2N3O8S/c1-37-27(36)40-12-39-23-22-25(34)31-8-9-38-10-17(31)21(32(22)26(35)30-24(23)33)19-13-6-7-16(28)20(29)15(13)11-41-18-5-3-2-4-14(18)19/h2-7,17,19,21H,8-12H2,1H3,(H,30,33,35)
• InChIKey: VZPBKDGUJWTEMP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate (CID 153289898) is [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(c(=O)[nH]c1=O)C(C1c3ccccc3SCc3c1ccc(F)c3F)C1COCCN1C2=O.

What is the InChIKey of [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate?

The InChIKey is VZPBKDGUJWTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O8S/c1-37-27(36)40-12-39-23-22-25(34)31-8-9-38-10-17(31)21(32(22)26(35)30-24(23)33)19-13-6-7-16(28)20(29)15(13)11-41-18-5-3-2-4-14(18)19/h2-7,17,19,21H,8-12H2,1H3,(H,30,33,35).

What are the key properties of [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate?

[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate has a molecular weight of 587.56 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 153289898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).