8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H20F3N3O3S — CID 155420058

About 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 155420058) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 155420058
• Molecular Formula: C26H20F3N3O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.12
• IUPAC Name: 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: O=C1c2c(O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2NCN1C1C2CC1C2F
• InChI: InChI=1S/C26H20F3N3O3S/c27-17-7-13(12-5-11-3-1-2-4-20(11)36-9-16(12)22(17)29)18-8-19(33)25(34)24-26(35)31(10-30-32(18)24)23-14-6-15(23)21(14)28/h1-4,7-8,14-15,21,23,30,34H,5-6,9-10H2
• InChIKey: PEOGRTKDFRNFQC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 155420058) is 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)cc(-c3cc(F)c(F)c4c3Cc3ccccc3SC4)n2NCN1C1C2CC1C2F.

What is the InChIKey of 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is PEOGRTKDFRNFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c27-17-7-13(12-5-11-3-1-2-4-20(11)36-9-16(12)22(17)29)18-8-19(33)25(34)24-26(35)31(10-30-32(18)24)23-14-6-15(23)21(14)28/h1-4,7-8,14-15,21,23,30,34H,5-6,9-10H2.

What are the key properties of 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?

8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 511.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 155420058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).