[fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C32H35FN5O6PS — CID 176807715

About [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807715) has the molecular formula C32H35FN5O6PS and a molecular weight of 667.70 g/mol. Its IUPAC name is [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 176807715
• Molecular Formula: C32H35FN5O6PS
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.20
• IUPAC Name: [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: O=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3C[C@H]4[C@@H]3CCN4c3cccnc3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C32H35FN5O6PS/c33-29(45(42,43)44)17-3-6-27-20(10-17)14-28(46-27)30(39)35-23-13-19-11-18(19)12-21-4-5-25(38(21)31(23)40)32(41)37-16-26-24(37)7-9-36(26)22-2-1-8-34-15-22/h1-3,6,8,10,14-15,18-19,21,23-26,29H,4-5,7,9,11-13,16H2,(H,35,39)(H2,42,43,44)/t18-,19+,21-,23+,24+,25+,26+,29?/m1/s1
• InChIKey: IMUQTAQBVFYEOI-IMVUUSPXSA-N
• XLogP: 3.82
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	3.82
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 [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807715) is [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3C[C@H]4[C@@H]3CCN4c3cccnc3)N2C1=O)c1cc2cc(C(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is IMUQTAQBVFYEOI-IMVUUSPXSA-N. The full InChI is InChI=1S/C32H35FN5O6PS/c33-29(45(42,43)44)17-3-6-27-20(10-17)14-28(46-27)30(39)35-23-13-19-11-18(19)12-21-4-5-25(38(21)31(23)40)32(41)37-16-26-24(37)7-9-36(26)22-2-1-8-34-15-22/h1-3,6,8,10,14-15,18-19,21,23-26,29H,4-5,7,9,11-13,16H2,(H,35,39)(H2,42,43,44)/t18-,19+,21-,23+,24+,25+,26+,29?/m1/s1.

What are the key properties of [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 667.70 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).