1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C25H27ClN4O3S — CID 92869231

About 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 92869231) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 92869231
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: CCCOc1ccc([C@H]2Oc3nc(SCC)nnc3-c3cc(Cl)ccc3N2C(=O)CCC)cc1
• InChI: InChI=1S/C25H27ClN4O3S/c1-4-7-21(31)30-20-13-10-17(26)15-19(20)22-23(27-25(29-28-22)34-6-3)33-24(30)16-8-11-18(12-9-16)32-14-5-2/h8-13,15,24H,4-7,14H2,1-3H3/t24-/m1/s1
• InChIKey: GPDZUNTXLAZEMV-XMMPIXPASA-N
• XLogP: 6.32
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The IUPAC name of 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 92869231) is 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

What is the SMILES notation for 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The canonical SMILES for 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCOc1ccc([C@H]2Oc3nc(SCC)nnc3-c3cc(Cl)ccc3N2C(=O)CCC)cc1.

What is the InChIKey of 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The InChIKey is GPDZUNTXLAZEMV-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-4-7-21(31)30-20-13-10-17(26)15-19(20)22-23(27-25(29-28-22)34-6-3)33-24(30)16-8-11-18(12-9-16)32-14-5-2/h8-13,15,24H,4-7,14H2,1-3H3/t24-/m1/s1.

What are the key properties of 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 499.04 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 92869231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).