[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C31H33F2N4O6PS — CID 176807783

About [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807783) has the molecular formula C31H33F2N4O6PS and a molecular weight of 658.66 g/mol. Its IUPAC name is [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 176807783
• Molecular Formula: C31H33F2N4O6PS
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.18
• IUPAC Name: [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: Cc1ncccc1C1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
• InChI: InChI=1S/C31H33F2N4O6PS/c1-16-23(3-2-8-34-16)20-14-36(15-20)30(40)25-6-5-22-11-17-9-18(17)12-24(29(39)37(22)25)35-28(38)27-13-19-10-21(4-7-26(19)45-27)31(32,33)44(41,42)43/h2-4,7-8,10,13,17-18,20,22,24-25H,5-6,9,11-12,14-15H2,1H3,(H,35,38)(H2,41,42,43)/t17-,18+,22+,24-,25-/m0/s1
• InChIKey: PPBLBQDVWGDWKW-UUPXFFPZSA-N
• XLogP: 4.35
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	4.35
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 [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807783) is [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is Cc1ncccc1C1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.

What is the InChIKey of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is PPBLBQDVWGDWKW-UUPXFFPZSA-N. The full InChI is InChI=1S/C31H33F2N4O6PS/c1-16-23(3-2-8-34-16)20-14-36(15-20)30(40)25-6-5-22-11-17-9-18(17)12-24(29(39)37(22)25)35-28(38)27-13-19-10-21(4-7-26(19)45-27)31(32,33)44(41,42)43/h2-4,7-8,10,13,17-18,20,22,24-25H,5-6,9,11-12,14-15H2,1H3,(H,35,38)(H2,41,42,43)/t17-,18+,22+,24-,25-/m0/s1.

What are the key properties of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 658.66 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).