[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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

C32H37FN5O7PS — CID 176805984

About [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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

[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 176805984) has the molecular formula C32H37FN5O7PS and a molecular weight of 685.72 g/mol. Its IUPAC name is [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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: [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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: 176805984
• Molecular Formula: C32H37FN5O7PS
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.21
• IUPAC Name: [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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: COC1CN(c2ccncc2C2CN(C(=O)[C@@H]3CC[C@@H]4CCC[C@H](NC(=O)c5cc6cc([C@@H](F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)C1
• InChI: InChI=1S/C32H37FN5O7PS/c1-45-22-16-36(17-22)25-9-10-34-13-23(25)20-14-37(15-20)32(41)26-7-6-21-3-2-4-24(31(40)38(21)26)35-30(39)28-12-19-11-18(5-8-27(19)47-28)29(33)46(42,43)44/h5,8-13,20-22,24,26,29H,2-4,6-7,14-17H2,1H3,(H,35,39)(H2,42,43,44)/t21-,24-,26-,29-/m0/s1
• InChIKey: WIVWLCUCIXONCD-FMWPERMMSA-N
• XLogP: 3.55
• TPSA: 152.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 176805984) is [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 COC1CN(c2ccncc2C2CN(C(=O)[C@@H]3CC[C@@H]4CCC[C@H](NC(=O)c5cc6cc([C@@H](F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)C1.

What is the InChIKey of [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 WIVWLCUCIXONCD-FMWPERMMSA-N. The full InChI is InChI=1S/C32H37FN5O7PS/c1-45-22-16-36(17-22)25-9-10-34-13-23(25)20-14-37(15-20)32(41)26-7-6-21-3-2-4-24(31(40)38(21)26)35-30(39)28-12-19-11-18(5-8-27(19)47-28)29(33)46(42,43)44/h5,8-13,20-22,24,26,29H,2-4,6-7,14-17H2,1H3,(H,35,39)(H2,42,43,44)/t21-,24-,26-,29-/m0/s1.

What are the key properties of [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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?

[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 685.72 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-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 176805984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).