[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone

C30H24N4O3S — CID 6571635

About [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone

[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone (PubChem CID 6571635) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
• PubChem CID: 6571635
• Molecular Formula: C30H24N4O3S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.16
• IUPAC Name: [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
• SMILES: CCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1
• InChI: InChI=1S/C30H24N4O3S/c1-3-36-24-18-17-19-11-7-8-14-21(19)25(24)29-34(28(35)20-12-5-4-6-13-20)23-16-10-9-15-22(23)26-27(37-29)31-30(38-2)33-32-26/h4-18,29H,3H2,1-2H3/t29-/m0/s1
• InChIKey: RDAJASBQGCMPAX-LJAQVGFWSA-N
• XLogP: 6.55
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?

The IUPAC name of [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone (CID 6571635) is [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone.

What is the SMILES notation for [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?

The canonical SMILES for [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone is CCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1.

What is the InChIKey of [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?

The InChIKey is RDAJASBQGCMPAX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-3-36-24-18-17-19-11-7-8-14-21(19)25(24)29-34(28(35)20-12-5-4-6-13-20)23-16-10-9-15-22(23)26-27(37-29)31-30(38-2)33-32-26/h4-18,29H,3H2,1-2H3/t29-/m0/s1.

What are the key properties of [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?

[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone has a molecular weight of 520.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone is sourced from PubChem (CID 6571635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).