[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H34F2N5O6PS — CID 178069763

About [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 178069763) has the molecular formula C32H34F2N5O6PS and a molecular weight of 685.69 g/mol. Its IUPAC name is [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 178069763
• Molecular Formula: C32H34F2N5O6PS
• Molecular Weight: 685.69 g/mol
• Exact Mass: 685.19
• IUPAC Name: [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN1C[C@@H]2CCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N2[C@H](C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)C1
• InChI: InChI=1S/C32H34F2N5O6PS/c1-37-16-23-8-5-9-25(36-29(40)28-13-20-12-22(10-11-27(20)47-28)32(33,34)46(43,44)45)30(41)39(23)26(18-37)31(42)38-15-21(14-35)24(17-38)19-6-3-2-4-7-19/h2-4,6-7,10-13,21,23-26H,5,8-9,15-18H2,1H3,(H,36,40)(H2,43,44,45)/t21-,23+,24+,25+,26+/m1/s1
• InChIKey: BIZKNRUBGKYAKF-KAPZOZIZSA-N
• XLogP: 3.69
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 178069763) is [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CN1C[C@@H]2CCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N2[C@H](C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)C1.

What is the InChIKey of [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is BIZKNRUBGKYAKF-KAPZOZIZSA-N. The full InChI is InChI=1S/C32H34F2N5O6PS/c1-37-16-23-8-5-9-25(36-29(40)28-13-20-12-22(10-11-27(20)47-28)32(33,34)46(43,44)45)30(41)39(23)26(18-37)31(42)38-15-21(14-35)24(17-38)19-6-3-2-4-7-19/h2-4,6-7,10-13,21,23-26H,5,8-9,15-18H2,1H3,(H,36,40)(H2,43,44,45)/t21-,23+,24+,25+,26+/m1/s1.

What are the key properties of [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 685.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 178069763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).