1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H21F4N3O2S — CID 70820377

About 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70820377) has the molecular formula C25H21F4N3O2S and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 70820377
• Molecular Formula: C25H21F4N3O2S
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: Cc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)CN([C@@H](C)C(F)(F)F)C2=O
• InChI: InChI=1S/C25H21F4N3O2S/c1-14-19(33)10-11-31-22(14)24(34)30(15(2)25(27,28)29)13-32(31)23-17-7-3-4-9-20(17)35-12-16-6-5-8-18(26)21(16)23/h3-11,15,23H,12-13H2,1-2H3/t15-,23+/m0/s1
• InChIKey: ZIPNMYUDJNMWRE-NPMXOYFQSA-N
• XLogP: 4.99
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70820377) is 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-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-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3cccc(F)c31)CN([C@@H](C)C(F)(F)F)C2=O.

What is the InChIKey of 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is ZIPNMYUDJNMWRE-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H21F4N3O2S/c1-14-19(33)10-11-31-22(14)24(34)30(15(2)25(27,28)29)13-32(31)23-17-7-3-4-9-20(17)35-12-16-6-5-8-18(26)21(16)23/h3-11,15,23H,12-13H2,1-2H3/t15-,23+/m0/s1.

What are the key properties of 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 503.52 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70820377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).