1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H31N3O4S — CID 134385592

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134385592) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134385592
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: CC(C)[C@H](CO)N1CN(C2c3ccccc3CSc3ccccc32)N2C(=C(O)C(=O)CC2C)C1=O
• InChI: InChI=1S/C27H31N3O4S/c1-16(2)21(13-31)28-15-29(30-17(3)12-22(32)26(33)25(30)27(28)34)24-19-9-5-4-8-18(19)14-35-23-11-7-6-10-20(23)24/h4-11,16-17,21,24,31,33H,12-15H2,1-3H3/t17?,21-,24?/m0/s1
• InChIKey: HSILQUILRKQBMJ-LBVATQBMSA-N
• XLogP: 3.85
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.85
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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385592) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)[C@H](CO)N1CN(C2c3ccccc3CSc3ccccc32)N2C(=C(O)C(=O)CC2C)C1=O.

What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is HSILQUILRKQBMJ-LBVATQBMSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-16(2)21(13-31)28-15-29(30-17(3)12-22(32)26(33)25(30)27(28)34)24-19-9-5-4-8-18(19)14-35-23-11-7-6-10-20(23)24/h4-11,16-17,21,24,31,33H,12-15H2,1-3H3/t17?,21-,24?/m0/s1.

What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 493.63 g/mol, XLogP of 3.85, 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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134385592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).