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

C27H22BrF2N3O7S — CID 162711272

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

[(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 162711272) has the molecular formula C27H22BrF2N3O7S and a molecular weight of 650.45 g/mol. Its IUPAC name is [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 162711272
• Molecular Formula: C27H22BrF2N3O7S
• Molecular Weight: 650.45 g/mol
• Exact Mass: 649.03
• IUPAC Name: [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(cc(Br)c1=O)N(C1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C27H22BrF2N3O7S/c1-37-27(36)40-13-39-25-23-26(35)31-8-9-38-11-20(31)33(32(23)10-17(28)24(25)34)22-14-6-7-18(29)21(30)16(14)12-41-19-5-3-2-4-15(19)22/h2-7,10,20,22H,8-9,11-13H2,1H3/t20-,22?/m1/s1
• InChIKey: HQHXDVILYXMVDO-PSDZMVHGSA-N
• XLogP: 4.15
• TPSA: 99.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
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 [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 162711272) is [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-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)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(cc(Br)c1=O)N(C1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

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

The InChIKey is HQHXDVILYXMVDO-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H22BrF2N3O7S/c1-37-27(36)40-13-39-25-23-26(35)31-8-9-38-11-20(31)33(32(23)10-17(28)24(25)34)22-14-6-7-18(29)21(30)16(14)12-41-19-5-3-2-4-15(19)22/h2-7,10,20,22H,8-9,11-13H2,1H3/t20-,22?/m1/s1.

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

[(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 650.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-13-bromo-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 162711272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).