[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C33H36F2N3O6PS — CID 170032702

IUPAC[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C33H36F2N3O6PS/c34-33(35,45(42,43)44)23-10-13-27-21(16-23)17-28(46-27)29(39)36-25-9-5-4-8-24-11-12-26(38(24)30(25)40)31(41)37-19-22(18-32(37)14-15-32)20-6-2-1-3-7-20/h1-3,6-7,10,13,16-17,22,24-26H,4-5,8-9,11-12,14-15,18-19H2,(H,36,39)(H2,42,43,44)/t22?,24-,25?,26-/m0/s1
InChIKeyHQAPBFYFICPZKD-WIRXVSOWSA-N
MW671.70 g/mol
LogP5.71
Rot. Bonds6

About [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170032702) has the molecular formula C33H36F2N3O6PS and a molecular weight of 671.70 g/mol. Its IUPAC name is [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID170032702
Molecular FormulaC33H36F2N3O6PS
Molecular Weight671.70 g/mol
Exact Mass671.20
IUPAC Name[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C33H36F2N3O6PS/c34-33(35,45(42,43)44)23-10-13-27-21(16-23)17-28(46-27)29(39)36-25-9-5-4-8-24-11-12-26(38(24)30(25)40)31(41)37-19-22(18-32(37)14-15-32)20-6-2-1-3-7-20/h1-3,6-7,10,13,16-17,22,24-26H,4-5,8-9,11-12,14-15,18-19H2,(H,36,39)(H2,42,43,44)/t22?,24-,25?,26-/m0/s1
InChIKeyHQAPBFYFICPZKD-WIRXVSOWSA-N
XLogP5.71
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170032702) is [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(NC1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is HQAPBFYFICPZKD-WIRXVSOWSA-N. The full InChI is InChI=1S/C33H36F2N3O6PS/c34-33(35,45(42,43)44)23-10-13-27-21(16-23)17-28(46-27)29(39)36-25-9-5-4-8-24-11-12-26(38(24)30(25)40)31(41)37-19-22(18-32(37)14-15-32)20-6-2-1-3-7-20/h1-3,6-7,10,13,16-17,22,24-26H,4-5,8-9,11-12,14-15,18-19H2,(H,36,39)(H2,42,43,44)/t22?,24-,25?,26-/m0/s1.
What are the key properties of [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 671.70 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170032702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).