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

C31H37F2N4O8PS — CID 169219094

About [difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169219094) 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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169219094
• Molecular Formula: C31H37F2N4O8PS
• Molecular Weight: 694.69 g/mol
• Exact Mass: 694.20
• IUPAC Name: [difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: O=C(NC1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC[C@H](C(=O)N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C31H37F2N4O8PS/c32-31(33,46(42,43)44)21-1-4-25-20(12-21)15-26(47-25)27(38)34-23-14-19-11-18(19)13-22-2-3-24(37(22)29(23)40)30(41)36-6-5-17(16-36)28(39)35-7-9-45-10-8-35/h1,4,12,15,17-19,22-24H,2-3,5-11,13-14,16H2,(H,34,38)(H2,42,43,44)/t17-,18+,19-,22+,23?,24-/m0/s1
• InChIKey: LOSDQQRVWYWOIM-AQMRXIAUSA-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169219094) is [difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(NC1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC[C@H](C(=O)N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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 LOSDQQRVWYWOIM-AQMRXIAUSA-N. The full InChI is InChI=1S/C31H37F2N4O8PS/c32-31(33,46(42,43)44)21-1-4-25-20(12-21)15-26(47-25)27(38)34-23-14-19-11-18(19)13-22-2-3-24(37(22)29(23)40)30(41)36-6-5-17(16-36)28(39)35-7-9-45-10-8-35/h1,4,12,15,17-19,22-24H,2-3,5-11,13-14,16H2,(H,34,38)(H2,42,43,44)/t17-,18+,19-,22+,23?,24-/m0/s1.

What are the key properties of [difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-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 169219094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).