[(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C34H36FN4O6PS — CID 176805921

About [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 176805921) has the molecular formula C34H36FN4O6PS and a molecular weight of 678.72 g/mol. Its IUPAC name is [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 176805921
• Molecular Formula: C34H36FN4O6PS
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.21
• IUPAC Name: [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: C[C@H]1C[C@H]2CC[C@@H](C(=O)N3C[C@H](c4ccccc4)[C@@H](C#N)C34CC4)N2C(=O)[C@@H](NC(=O)c2cc3cc([C@H](F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C34H36FN4O6PS/c1-19-13-23-8-9-27(33(42)38-18-24(20-5-3-2-4-6-20)25(17-36)34(38)11-12-34)39(23)32(41)26(14-19)37-31(40)29-16-22-15-21(7-10-28(22)47-29)30(35)46(43,44)45/h2-7,10,15-16,19,23-27,30H,8-9,11-14,18H2,1H3,(H,37,40)(H2,43,44,45)/t19-,23+,24+,25+,26-,27-,30+/m0/s1
• InChIKey: AYQKQCAMUWCKCE-GOYSXGAZSA-N
• XLogP: 5.23
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	5.23
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,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176805921) is [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is C[C@H]1C[C@H]2CC[C@@H](C(=O)N3C[C@H](c4ccccc4)[C@@H](C#N)C34CC4)N2C(=O)[C@@H](NC(=O)c2cc3cc([C@H](F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is AYQKQCAMUWCKCE-GOYSXGAZSA-N. The full InChI is InChI=1S/C34H36FN4O6PS/c1-19-13-23-8-9-27(33(42)38-18-24(20-5-3-2-4-6-20)25(17-36)34(38)11-12-34)39(23)32(41)26(14-19)37-31(40)29-16-22-15-21(7-10-28(22)47-29)30(35)46(43,44)45/h2-7,10,15-16,19,23-27,30H,8-9,11-14,18H2,1H3,(H,37,40)(H2,43,44,45)/t19-,23+,24+,25+,26-,27-,30+/m0/s1.

What are the key properties of [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 678.72 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 176805921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).