1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H24F3N3O5S — CID 155248094

About 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 155248094) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 155248094
• Molecular Formula: C26H24F3N3O5S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.14
• IUPAC Name: 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: COc1ccc2c(c1)CSc1cc(OC)ccc1C2N1CN([C@H](C)C(F)(F)F)C(=O)c2c(O)c(=O)ccn21
• InChI: InChI=1S/C26H24F3N3O5S/c1-14(26(27,28)29)30-13-32(31-9-8-20(33)24(34)23(31)25(30)35)22-18-6-4-16(36-2)10-15(18)12-38-21-11-17(37-3)5-7-19(21)22/h4-11,14,22,34H,12-13H2,1-3H3/t14-,22?/m1/s1
• InChIKey: NAVDRHPXGWPWJS-HNNQXCQYSA-N
• XLogP: 4.27
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 155248094) is 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COc1ccc2c(c1)CSc1cc(OC)ccc1C2N1CN([C@H](C)C(F)(F)F)C(=O)c2c(O)c(=O)ccn21.

What is the InChIKey of 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is NAVDRHPXGWPWJS-HNNQXCQYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-14(26(27,28)29)30-13-32(31-9-8-20(33)24(34)23(31)25(30)35)22-18-6-4-16(36-2)10-15(18)12-38-21-11-17(37-3)5-7-19(21)22/h4-11,14,22,34H,12-13H2,1-3H3/t14-,22?/m1/s1.

What are the key properties of 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 547.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 155248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).