[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C33H34ClFN5O6PS — CID 168981951

About [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 168981951) has the molecular formula C33H34ClFN5O6PS and a molecular weight of 714.16 g/mol. Its IUPAC name is [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 168981951
• Molecular Formula: C33H34ClFN5O6PS
• Molecular Weight: 714.16 g/mol
• Exact Mass: 713.16
• IUPAC Name: [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: N#C[C@@H]1[C@@H](c2cncc(Cl)c2)CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
• InChI: InChI=1S/C33H34ClFN5O6PS/c34-21-12-20(15-37-16-21)23-17-39(33(9-10-33)24(23)14-36)32(43)26-7-6-22-3-1-2-4-25(31(42)40(22)26)38-30(41)28-13-19-11-18(5-8-27(19)48-28)29(35)47(44,45)46/h5,8,11-13,15-16,22-26,29H,1-4,6-7,9-10,17H2,(H,38,41)(H2,44,45,46)/t22-,23+,24+,25?,26-,29+/m0/s1
• InChIKey: HSQPYENXDLTURE-UGOOFQLSSA-N
• XLogP: 5.43
• TPSA: 163.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.16
LogP ≤ 5	5.43
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 [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 168981951) is [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is N#C[C@@H]1[C@@H](c2cncc(Cl)c2)CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=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)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is HSQPYENXDLTURE-UGOOFQLSSA-N. The full InChI is InChI=1S/C33H34ClFN5O6PS/c34-21-12-20(15-37-16-21)23-17-39(33(9-10-33)24(23)14-36)32(43)26-7-6-22-3-1-2-4-25(31(42)40(22)26)38-30(41)28-13-19-11-18(5-8-27(19)48-28)29(35)47(44,45)46/h5,8,11-13,15-16,22-26,29H,1-4,6-7,9-10,17H2,(H,38,41)(H2,44,45,46)/t22-,23+,24+,25?,26-,29+/m0/s1.

What are the key properties of [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 714.16 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 168981951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).