7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid

C62H52BBrF6N6O8S2 — CID 160529490

About 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid

7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid (PubChem CID 160529490) has the molecular formula C62H52BBrF6N6O8S2 and a molecular weight of 1277.97 g/mol. Its IUPAC name is 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid.

Molecular Properties

• Compound Name: 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid
• PubChem CID: 160529490
• Molecular Formula: C62H52BBrF6N6O8S2
• Molecular Weight: 1277.97 g/mol
• Exact Mass: 1276.25
• IUPAC Name: 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid
• SMILES: C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2cc(B(O)O)c(=O)c(OCc3ccccc3)c2C1=O)C(F)(F)F.C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O)C(F)(F)F
• InChI: InChI=1S/C31H27BF3N3O5S.C31H25BrF3N3O3S/c1-19(31(33,34)35)36-18-38(26-22-12-6-5-11-21(22)17-44-25-14-8-7-13-23(25)26)37-15-24(32(41)42)28(39)29(27(37)30(36)40)43-16-20-9-3-2-4-10-20;1-19(31(33,34)35)36-18-38(26-22-12-6-5-11-21(22)17-42-25-14-8-7-13-23(25)26)37-15-24(32)28(39)29(27(37)30(36)40)41-16-20-9-3-2-4-10-20/h2-15,19,26,41-42H,16-18H2,1H3;2-15,19,26H,16-18H2,1H3/t2*19-,26+/m11/s1
• InChIKey: QVIRPMMLTKXHJA-RSSRESPKSA-N
• XLogP: 10.69
• TPSA: 150.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.97
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid?

The IUPAC name of 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid (CID 160529490) is 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid.

What is the SMILES notation for 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid?

The canonical SMILES for 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid is C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2cc(B(O)O)c(=O)c(OCc3ccccc3)c2C1=O)C(F)(F)F.C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O)C(F)(F)F.

What is the InChIKey of 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid?

The InChIKey is QVIRPMMLTKXHJA-RSSRESPKSA-N. The full InChI is InChI=1S/C31H27BF3N3O5S.C31H25BrF3N3O3S/c1-19(31(33,34)35)36-18-38(26-22-12-6-5-11-21(22)17-44-25-14-8-7-13-23(25)26)37-15-24(32(41)42)28(39)29(27(37)30(36)40)43-16-20-9-3-2-4-10-20;1-19(31(33,34)35)36-18-38(26-22-12-6-5-11-21(22)17-42-25-14-8-7-13-23(25)26)37-15-24(32)28(39)29(27(37)30(36)40)41-16-20-9-3-2-4-10-20/h2-15,19,26,41-42H,16-18H2,1H3;2-15,19,26H,16-18H2,1H3/t2*19-,26+/m11/s1.

What are the key properties of 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid?

7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid has a molecular weight of 1277.97 g/mol, XLogP of 10.69, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;[1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-5-phenylmethoxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-7-yl]boronic acid is sourced from PubChem (CID 160529490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).