[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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

C26H28F2N5O6PS — CID 168981950

About [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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

[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 168981950) has the molecular formula C26H28F2N5O6PS and a molecular weight of 607.58 g/mol. Its IUPAC name is [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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: [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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: 168981950
• Molecular Formula: C26H28F2N5O6PS
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.15
• IUPAC Name: [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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: O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(c4[nH]ncc4F)C3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C26H28F2N5O6PS/c27-17-10-29-31-22(17)15-11-32(12-15)26(36)19-6-5-16-2-1-3-18(25(35)33(16)19)30-24(34)21-9-14-8-13(4-7-20(14)41-21)23(28)40(37,38)39/h4,7-10,15-16,18-19,23H,1-3,5-6,11-12H2,(H,29,31)(H,30,34)(H2,37,38,39)/t16-,18-,19-,23?/m0/s1
• InChIKey: DGNZQHMCINOYOH-MZWAMKSWSA-N
• XLogP: 3.18
• TPSA: 155.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
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 [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 168981950) is [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(c4[nH]ncc4F)C3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 DGNZQHMCINOYOH-MZWAMKSWSA-N. The full InChI is InChI=1S/C26H28F2N5O6PS/c27-17-10-29-31-22(17)15-11-32(12-15)26(36)19-6-5-16-2-1-3-18(25(35)33(16)19)30-24(34)21-9-14-8-13(4-7-20(14)41-21)23(28)40(37,38)39/h4,7-10,15-16,18-19,23H,1-3,5-6,11-12H2,(H,29,31)(H,30,34)(H2,37,38,39)/t16-,18-,19-,23?/m0/s1.

What are the key properties of [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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?

[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 607.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)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 168981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).