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

C29H26F3N3O6S — CID 153289942

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

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 153289942) has the molecular formula C29H26F3N3O6S and a molecular weight of 601.60 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 153289942
• Molecular Formula: C29H26F3N3O6S
• Molecular Weight: 601.60 g/mol
• Exact Mass: 601.15
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1CCC(CF)CN1C2=O
• InChI: InChI=1S/C29H26F3N3O6S/c1-39-29(38)41-15-40-27-21(36)10-11-34-26(27)28(37)33-13-16(12-30)6-9-23(33)35(34)25-17-7-8-20(31)24(32)19(17)14-42-22-5-3-2-4-18(22)25/h2-5,7-8,10-11,16,23,25H,6,9,12-15H2,1H3/t16?,23-,25+/m1/s1
• InChIKey: SXVRTIPZKPBRKK-GEDQLHFXSA-N
• XLogP: 4.74
• TPSA: 90.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.60
LogP ≤ 5	4.74
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)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 153289942) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1CCC(CF)CN1C2=O.

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

The InChIKey is SXVRTIPZKPBRKK-GEDQLHFXSA-N. The full InChI is InChI=1S/C29H26F3N3O6S/c1-39-29(38)41-15-40-27-21(36)10-11-34-26(27)28(37)33-13-16(12-30)6-9-23(33)35(34)25-17-7-8-20(31)24(32)19(17)14-42-22-5-3-2-4-18(22)25/h2-5,7-8,10-11,16,23,25H,6,9,12-15H2,1H3/t16?,23-,25+/m1/s1.

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

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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 601.60 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-(fluoromethyl)-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 153289942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).