[3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate

C27H24F2N3O7PS — CID 155419894

About [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate

[3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate (PubChem CID 155419894) has the molecular formula C27H24F2N3O7PS and a molecular weight of 603.54 g/mol. Its IUPAC name is [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 155419894
• Molecular Formula: C27H24F2N3O7PS
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.10
• IUPAC Name: [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate
• SMILES: O=C1c2c(OCOP(=O)(O)O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2NCN1C12CC(C1)C2
• InChI: InChI=1S/C27H24F2N3O7PS/c28-19-6-17(16-5-15-3-1-2-4-22(15)41-11-18(16)23(19)29)20-7-21(33)25(38-13-39-40(35,36)37)24-26(34)31(12-30-32(20)24)27-8-14(9-27)10-27/h1-4,6-7,14,30H,5,8-13H2,(H2,35,36,37)
• InChIKey: JUTWOIXOZYYMTH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 130.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate (CID 155419894) is [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate is O=C1c2c(OCOP(=O)(O)O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2NCN1C12CC(C1)C2.

What is the InChIKey of [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate?

The InChIKey is JUTWOIXOZYYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N3O7PS/c28-19-6-17(16-5-15-3-1-2-4-22(15)41-11-18(16)23(19)29)20-7-21(33)25(38-13-39-40(35,36)37)24-26(34)31(12-30-32(20)24)27-8-14(9-27)10-27/h1-4,6-7,14,30H,5,8-13H2,(H2,35,36,37).

What are the key properties of [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate?

[3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate has a molecular weight of 603.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-bicyclo[1.1.1]pentanyl)-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 155419894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).