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

C28H25F2N3O8S — CID 153289911

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

[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 153289911) has the molecular formula C28H25F2N3O8S and a molecular weight of 601.58 g/mol. Its IUPAC name is [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 153289911
• Molecular Formula: C28H25F2N3O8S
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.13
• IUPAC Name: [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(c(CO)nc1=O)C(C1c3ccccc3SCc3c1ccc(F)c3F)C1COCCN1C2=O
• InChI: InChI=1S/C28H25F2N3O8S/c1-38-28(37)41-13-40-25-24-27(36)32-8-9-39-11-18(32)23(33(24)20(10-34)31-26(25)35)21-14-6-7-17(29)22(30)16(14)12-42-19-5-3-2-4-15(19)21/h2-7,18,21,23,34H,8-13H2,1H3
• InChIKey: UEPLPLPNEZDFOK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 129.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 153289911) is [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

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

The canonical SMILES for [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(c(CO)nc1=O)C(C1c3ccccc3SCc3c1ccc(F)c3F)C1COCCN1C2=O.

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

The InChIKey is UEPLPLPNEZDFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O8S/c1-38-28(37)41-13-40-25-24-27(36)32-8-9-39-11-18(32)23(33(24)20(10-34)31-26(25)35)21-14-6-7-17(29)22(30)16(14)12-42-19-5-3-2-4-15(19)21/h2-7,18,21,23,34H,8-13H2,1H3.

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

[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 601.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-14-(hydroxymethyl)-9,12-dioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 153289911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).