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

C29H25N3O4S — CID 70368484

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368484) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-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-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 70368484
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C29H25N3O4S/c33-16-23(19-8-2-1-3-9-19)30-18-32(31-15-14-24(34)28(35)27(31)29(30)36)26-21-11-5-4-10-20(21)17-37-25-13-7-6-12-22(25)26/h1-15,23,26,33,35H,16-18H2/t23-,26?/m0/s1
• InChIKey: VZXGJPTZGJJKES-ZZHFZYNASA-N
• XLogP: 4.03
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-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-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368484) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-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-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-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-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1[C@@H](CO)c1ccccc1.

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

The InChIKey is VZXGJPTZGJJKES-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H25N3O4S/c33-16-23(19-8-2-1-3-9-19)30-18-32(31-15-14-24(34)28(35)27(31)29(30)36)26-21-11-5-4-10-20(21)17-37-25-13-7-6-12-22(25)26/h1-15,23,26,33,35H,16-18H2/t23-,26?/m0/s1.

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 511.60 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).