2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

C25H19ClN4O4S — CID 40774005

About 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (PubChem CID 40774005) has the molecular formula C25H19ClN4O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
• PubChem CID: 40774005
• Molecular Formula: C25H19ClN4O4S
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1
• InChI: InChI=1S/C25H19ClN4O4S/c26-16-11-9-15(10-12-16)14-35-25-28-24-22(29-30-25)17-5-1-3-7-19(17)27-23(34-24)18-6-2-4-8-20(18)33-13-21(31)32/h1-12,23,27H,13-14H2,(H,31,32)/t23-/m1/s1
• InChIKey: LEURUKKAHPHLGL-HSZRJFAPSA-N
• XLogP: 5.45
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (CID 40774005) is 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1.

What is the InChIKey of 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The InChIKey is LEURUKKAHPHLGL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19ClN4O4S/c26-16-11-9-15(10-12-16)14-35-25-28-24-22(29-30-25)17-5-1-3-7-19(17)27-23(34-24)18-6-2-4-8-20(18)33-13-21(31)32/h1-12,23,27H,13-14H2,(H,31,32)/t23-/m1/s1.

What are the key properties of 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid has a molecular weight of 506.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 40774005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).