1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H30N4O2S — CID 134385611

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134385611) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134385611
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN(C(C)CN(C)C)C2=O
• InChI: InChI=1S/C27H30N4O2S/c1-18(15-28(3)4)29-17-31(30-14-13-23(32)19(2)25(30)27(29)33)26-21-10-6-5-9-20(21)16-34-24-12-8-7-11-22(24)26/h5-14,18,26H,15-17H2,1-4H3
• InChIKey: WITQITBTDLICIK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 48.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385611) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N(C1c3ccccc3CSc3ccccc31)CN(C(C)CN(C)C)C2=O.

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

The InChIKey is WITQITBTDLICIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-18(15-28(3)4)29-17-31(30-14-13-23(32)19(2)25(30)27(29)33)26-21-10-6-5-9-20(21)16-34-24-12-8-7-11-22(24)26/h5-14,18,26H,15-17H2,1-4H3.

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 474.63 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134385611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).