[(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C30H33FN5O6PS — CID 176806079

About [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 176806079) has the molecular formula C30H33FN5O6PS and a molecular weight of 641.66 g/mol. Its IUPAC name is [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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: [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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: 176806079
• Molecular Formula: C30H33FN5O6PS
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.19
• IUPAC Name: [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CN(c4cccnc4)CC34CC4)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C30H33FN5O6PS/c31-26(43(40,41)42)18-6-9-24-19(13-18)14-25(44-24)27(37)33-22-5-1-3-20-7-8-23(36(20)28(22)38)29(39)35-17-34(16-30(35)10-11-30)21-4-2-12-32-15-21/h2,4,6,9,12-15,20,22-23,26H,1,3,5,7-8,10-11,16-17H2,(H,33,37)(H2,40,41,42)/t20-,22-,23-,26-/m0/s1
• InChIKey: LPOICQYULZHCRN-SZBRSHHCSA-N
• XLogP: 3.92
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	3.92
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 [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176806079) is [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CN(c4cccnc4)CC34CC4)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 LPOICQYULZHCRN-SZBRSHHCSA-N. The full InChI is InChI=1S/C30H33FN5O6PS/c31-26(43(40,41)42)18-6-9-24-19(13-18)14-25(44-24)27(37)33-22-5-1-3-20-7-8-23(36(20)28(22)38)29(39)35-17-34(16-30(35)10-11-30)21-4-2-12-32-15-21/h2,4,6,9,12-15,20,22-23,26H,1,3,5,7-8,10-11,16-17H2,(H,33,37)(H2,40,41,42)/t20-,22-,23-,26-/m0/s1.

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

[(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 641.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-carbonyl)-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 176806079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).