[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C34H35FN5O6PS — CID 176807759

About [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 176807759) has the molecular formula C34H35FN5O6PS and a molecular weight of 691.72 g/mol. Its IUPAC name is [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 176807759
• Molecular Formula: C34H35FN5O6PS
• Molecular Weight: 691.72 g/mol
• Exact Mass: 691.20
• IUPAC Name: [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: N#C[C@@H]1[C@@H](c2cccnc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
• InChI: InChI=1S/C34H35FN5O6PS/c35-30(47(44,45)46)18-3-6-28-22(10-18)14-29(48-28)31(41)38-26-13-21-11-20(21)12-23-4-5-27(40(23)32(26)42)33(43)39-17-24(19-2-1-9-37-16-19)25(15-36)34(39)7-8-34/h1-3,6,9-10,14,16,20-21,23-27,30H,4-5,7-8,11-13,17H2,(H,38,41)(H2,44,45,46)/t20-,21+,23-,24-,25-,26+,27+,30-/m1/s1
• InChIKey: OMTSMKTUEVFAAJ-HQOYIEBKSA-N
• XLogP: 4.63
• TPSA: 163.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.72
LogP ≤ 5	4.63
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-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176807759) is [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is N#C[C@@H]1[C@@H](c2cccnc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2.

What is the InChIKey of [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is OMTSMKTUEVFAAJ-HQOYIEBKSA-N. The full InChI is InChI=1S/C34H35FN5O6PS/c35-30(47(44,45)46)18-3-6-28-22(10-18)14-29(48-28)31(41)38-26-13-21-11-20(21)12-23-4-5-27(40(23)32(26)42)33(43)39-17-24(19-2-1-9-37-16-19)25(15-36)34(39)7-8-34/h1-3,6,9-10,14,16,20-21,23-27,30H,4-5,7-8,11-13,17H2,(H,38,41)(H2,44,45,46)/t20-,21+,23-,24-,25-,26+,27+,30-/m1/s1.

What are the key properties of [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 691.72 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6S,7R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 176807759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).