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

C36H38FN4O6P — CID 168980975

IUPAC[[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESN#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C12CC2
InChIInChI=1S/C36H38FN4O6P/c37-32(48(45,46)47)24-12-10-22-11-13-25(19-26(22)18-24)33(42)39-30-9-5-4-8-27-14-15-31(41(27)34(30)43)35(44)40-21-28(23-6-2-1-3-7-23)29(20-38)36(40)16-17-36/h1-3,6-7,10-13,18-19,27-32H,4-5,8-9,14-17,21H2,(H,39,42)(H2,45,46,47)/t27-,28+,29+,30-,31-,32?/m0/s1
InChIKeyMCDNSQNUXFZVHX-IYXGURNESA-N
MW672.69 g/mol
LogP5.32
Rot. Bonds6

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

[[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (PubChem CID 168980975) has the molecular formula C36H38FN4O6P and a molecular weight of 672.69 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
PubChem CID168980975
Molecular FormulaC36H38FN4O6P
Molecular Weight672.69 g/mol
Exact Mass672.25
IUPAC Name[[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESN#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C12CC2
InChIInChI=1S/C36H38FN4O6P/c37-32(48(45,46)47)24-12-10-22-11-13-25(19-26(22)18-24)33(42)39-30-9-5-4-8-27-14-15-31(41(27)34(30)43)35(44)40-21-28(23-6-2-1-3-7-23)29(20-38)36(40)16-17-36/h1-3,6-7,10-13,18-19,27-32H,4-5,8-9,14-17,21H2,(H,39,42)(H2,45,46,47)/t27-,28+,29+,30-,31-,32?/m0/s1
InChIKeyMCDNSQNUXFZVHX-IYXGURNESA-N
XLogP5.32
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (CID 168980975) is [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C12CC2.
What is the InChIKey of [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The InChIKey is MCDNSQNUXFZVHX-IYXGURNESA-N. The full InChI is InChI=1S/C36H38FN4O6P/c37-32(48(45,46)47)24-12-10-22-11-13-25(19-26(22)18-24)33(42)39-30-9-5-4-8-27-14-15-31(41(27)34(30)43)35(44)40-21-28(23-6-2-1-3-7-23)29(20-38)36(40)16-17-36/h1-3,6-7,10-13,18-19,27-32H,4-5,8-9,14-17,21H2,(H,39,42)(H2,45,46,47)/t27-,28+,29+,30-,31-,32?/m0/s1.
What are the key properties of [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
[[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid has a molecular weight of 672.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 168980975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).