[(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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

C27H23F2N3O7Se — CID 162711302

About [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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 162711302) has the molecular formula C27H23F2N3O7Se and a molecular weight of 618.45 g/mol. Its IUPAC name is [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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: 162711302
• Molecular Formula: C27H23F2N3O7Se
• Molecular Weight: 618.45 g/mol
• Exact Mass: 619.07
• IUPAC Name: [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C27H23F2N3O7Se/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23?/m1/s1
• InChIKey: JHFNSOXZQCIAIH-FKHAVUOCSA-N
• XLogP: 1.63
• TPSA: 99.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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 162711302) is [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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(ccc1=O)N(C1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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 JHFNSOXZQCIAIH-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H23F2N3O7Se/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23?/m1/s1.

What are the key properties of [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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 618.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-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 162711302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).