[difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C31H37F2N4O8PS — CID 169218896

About [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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 169218896) has the molecular formula C31H37F2N4O8PS and a molecular weight of 694.69 g/mol. Its IUPAC name is [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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: 169218896
• Molecular Formula: C31H37F2N4O8PS
• Molecular Weight: 694.69 g/mol
• Exact Mass: 694.20
• IUPAC Name: [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: C[C@H]1CN(C(=O)C2CN(C(=O)[C@@H]3CC[C@@H]4C[C@H]5C[C@H]5CC(NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)CCO1
• InChI: InChI=1S/C31H37F2N4O8PS/c1-16-13-35(6-7-45-16)28(39)20-14-36(15-20)30(41)24-4-3-22-10-17-8-18(17)11-23(29(40)37(22)24)34-27(38)26-12-19-9-21(2-5-25(19)47-26)31(32,33)46(42,43)44/h2,5,9,12,16-18,20,22-24H,3-4,6-8,10-11,13-15H2,1H3,(H,34,38)(H2,42,43,44)/t16-,17+,18-,22+,23?,24-/m0/s1
• InChIKey: CUEZRMJJTQIQIN-IOYANVJYSA-N
• XLogP: 2.72
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.69
LogP ≤ 5	2.72
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 [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169218896) is [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is C[C@H]1CN(C(=O)C2CN(C(=O)[C@@H]3CC[C@@H]4C[C@H]5C[C@H]5CC(NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)CCO1.

What is the InChIKey of [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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 CUEZRMJJTQIQIN-IOYANVJYSA-N. The full InChI is InChI=1S/C31H37F2N4O8PS/c1-16-13-35(6-7-45-16)28(39)20-14-36(15-20)30(41)24-4-3-22-10-17-8-18(17)11-23(29(40)37(22)24)34-27(38)26-12-19-9-21(2-5-25(19)47-26)31(32,33)46(42,43)44/h2,5,9,12,16-18,20,22-24H,3-4,6-8,10-11,13-15H2,1H3,(H,34,38)(H2,42,43,44)/t16-,17+,18-,22+,23?,24-/m0/s1.

What are the key properties of [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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 694.69 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]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 169218896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).