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

C31H29N3O2S — CID 134484059

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484059) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-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)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134484059
• Molecular Formula: C31H29N3O2S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.20
• IUPAC Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: CC[C@@H](c1ccccc1)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O
• InChI: InChI=1S/C31H29N3O2S/c1-3-26(22-11-5-4-6-12-22)32-20-34(33-18-17-27(35)21(2)29(33)31(32)36)30-24-14-8-7-13-23(24)19-37-28-16-10-9-15-25(28)30/h4-18,26,30H,3,19-20H2,1-2H3/t26-,30?/m0/s1
• InChIKey: BBVKTPLFKIGZHU-PKMDPOOCSA-N
• XLogP: 6.05
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-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)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484059) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-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)-5-methyl-3-[(1S)-1-phenylpropyl]-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)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC[C@@H](c1ccccc1)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O.

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

The InChIKey is BBVKTPLFKIGZHU-PKMDPOOCSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-3-26(22-11-5-4-6-12-22)32-20-34(33-18-17-27(35)21(2)29(33)31(32)36)30-24-14-8-7-13-23(24)19-37-28-16-10-9-15-25(28)30/h4-18,26,30H,3,19-20H2,1-2H3/t26-,30?/m0/s1.

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 507.66 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1S)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).