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

C30H33F4N4O8PS — CID 176807505

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

[[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176807505) has the molecular formula C30H33F4N4O8PS and a molecular weight of 716.65 g/mol. Its IUPAC name is [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176807505
• Molecular Formula: C30H33F4N4O8PS
• Molecular Weight: 716.65 g/mol
• Exact Mass: 716.17
• IUPAC Name: [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1C[C@H]2[C@@H](C[C@H]3CC[C@@H](C(=O)N4CC(C(=O)N5CCOCC5)C4)N3C1=O)C2(F)F)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C30H33F4N4O8PS/c31-29(32)19-11-18-2-3-22(28(42)37-13-16(14-37)26(40)36-5-7-46-8-6-36)38(18)27(41)21(12-20(19)29)35-25(39)24-10-15-9-17(1-4-23(15)48-24)30(33,34)47(43,44)45/h1,4,9-10,16,18-22H,2-3,5-8,11-14H2,(H,35,39)(H2,43,44,45)/t18-,19-,20+,21+,22+/m1/s1
• InChIKey: IZWMHALFRKNWID-AANPDWTMSA-N
• XLogP: 2.58
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.65
LogP ≤ 5	2.58
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 [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 176807505) is [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1C[C@H]2[C@@H](C[C@H]3CC[C@@H](C(=O)N4CC(C(=O)N5CCOCC5)C4)N3C1=O)C2(F)F)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is IZWMHALFRKNWID-AANPDWTMSA-N. The full InChI is InChI=1S/C30H33F4N4O8PS/c31-29(32)19-11-18-2-3-22(28(42)37-13-16(14-37)26(40)36-5-7-46-8-6-36)38(18)27(41)21(12-20(19)29)35-25(39)24-10-15-9-17(1-4-23(15)48-24)30(33,34)47(43,44)45/h1,4,9-10,16,18-22H,2-3,5-8,11-14H2,(H,35,39)(H2,43,44,45)/t18-,19-,20+,21+,22+/m1/s1.

What are the key properties of [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 716.65 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176807505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).