(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H22N4O2S — CID 6408227

About (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408227) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6408227
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2
• InChI: InChI=1S/C24H22N4O2S/c1-3-14-31-24-26-23-21(27-28-24)17-10-6-7-11-18(17)25-22(30-23)20-16-9-5-4-8-15(16)12-13-19(20)29-2/h4-13,22,25H,3,14H2,1-2H3/t22-/m1/s1
• InChIKey: LVRVCZHBVDCBBH-JOCHJYFZSA-N
• XLogP: 5.71
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408227) is (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2.

What is the InChIKey of (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is LVRVCZHBVDCBBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-3-14-31-24-26-23-21(27-28-24)17-10-6-7-11-18(17)25-22(30-23)20-16-9-5-4-8-15(16)12-13-19(20)29-2/h4-13,22,25H,3,14H2,1-2H3/t22-/m1/s1.

What are the key properties of (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 430.53 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).