[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C35H38F2N3O6P — CID 168980914

IUPAC[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C35H38F2N3O6P/c36-35(37,47(44,45)46)27-13-12-23-10-11-24(18-25(23)19-27)31(41)38-29-9-5-4-8-28-14-15-30(40(28)32(29)42)33(43)39-21-26(20-34(39)16-17-34)22-6-2-1-3-7-22/h1-3,6-7,10-13,18-19,26,28-30H,4-5,8-9,14-17,20-21H2,(H,38,41)(H2,44,45,46)/t26?,28-,29-,30-/m0/s1
InChIKeyCDCFSTQUAOXBLS-MMEARPQQSA-N
MW665.67 g/mol
LogP5.65
Rot. Bonds6

About [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168980914) has the molecular formula C35H38F2N3O6P and a molecular weight of 665.67 g/mol. Its IUPAC name is [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168980914
Molecular FormulaC35H38F2N3O6P
Molecular Weight665.67 g/mol
Exact Mass665.25
IUPAC Name[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C35H38F2N3O6P/c36-35(37,47(44,45)46)27-13-12-23-10-11-24(18-25(23)19-27)31(41)38-29-9-5-4-8-28-14-15-30(40(28)32(29)42)33(43)39-21-26(20-34(39)16-17-34)22-6-2-1-3-7-22/h1-3,6-7,10-13,18-19,26,28-30H,4-5,8-9,14-17,20-21H2,(H,38,41)(H2,44,45,46)/t26?,28-,29-,30-/m0/s1
InChIKeyCDCFSTQUAOXBLS-MMEARPQQSA-N
XLogP5.65
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 168980914) is [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4ccccc4)CC34CC4)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.
What is the InChIKey of [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is CDCFSTQUAOXBLS-MMEARPQQSA-N. The full InChI is InChI=1S/C35H38F2N3O6P/c36-35(37,47(44,45)46)27-13-12-23-10-11-24(18-25(23)19-27)31(41)38-29-9-5-4-8-28-14-15-30(40(28)32(29)42)33(43)39-21-26(20-34(39)16-17-34)22-6-2-1-3-7-22/h1-3,6-7,10-13,18-19,26,28-30H,4-5,8-9,14-17,20-21H2,(H,38,41)(H2,44,45,46)/t26?,28-,29-,30-/m0/s1.
What are the key properties of [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 665.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,6S,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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168980914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).