[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C35H38FN4O6PS — CID 168981879

About [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 168981879) has the molecular formula C35H38FN4O6PS and a molecular weight of 692.75 g/mol. Its IUPAC name is [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 168981879
• Molecular Formula: C35H38FN4O6PS
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.22
• IUPAC Name: [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(CNC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
• InChI: InChI=1S/C35H38FN4O6PS/c36-31(47(44,45)46)22-10-13-29-24(16-22)17-30(48-29)32(41)38-19-23-8-4-5-9-25-11-12-28(40(25)33(23)42)34(43)39-20-26(21-6-2-1-3-7-21)27(18-37)35(39)14-15-35/h1-3,6-7,10,13,16-17,23,25-28,31H,4-5,8-9,11-12,14-15,19-20H2,(H,38,41)(H2,44,45,46)/t23?,25-,26+,27+,28-,31+/m0/s1
• InChIKey: GCPQCMMXKNGGJE-JETDZQHLSA-N
• XLogP: 5.63
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 168981879) is [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(CNC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2.

What is the InChIKey of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is GCPQCMMXKNGGJE-JETDZQHLSA-N. The full InChI is InChI=1S/C35H38FN4O6PS/c36-31(47(44,45)46)22-10-13-29-24(16-22)17-30(48-29)32(41)38-19-23-8-4-5-9-25-11-12-28(40(25)33(23)42)34(43)39-20-26(21-6-2-1-3-7-21)27(18-37)35(39)14-15-35/h1-3,6-7,10,13,16-17,23,25-28,31H,4-5,8-9,11-12,14-15,19-20H2,(H,38,41)(H2,44,45,46)/t23?,25-,26+,27+,28-,31+/m0/s1.

What are the key properties of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 692.75 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 168981879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).