[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid

C35H39F2N4O7P — CID 168980829

IUPAC[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid
SMILESCn1ccc(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)(F)P(=O)(O)O)cc6c5)C(=O)N43)C3(CC3)C2)cc1=O
InChIInChI=1S/C35H39F2N4O7P/c1-39-15-12-22(18-30(39)42)25-19-34(13-14-34)40(20-25)33(45)29-11-10-27-4-2-3-5-28(32(44)41(27)29)38-31(43)23-7-6-21-8-9-26(17-24(21)16-23)35(36,37)49(46,47)48/h6-9,12,15-18,25,27-29H,2-5,10-11,13-14,19-20H2,1H3,(H,38,43)(H2,46,47,48)/t25?,27-,28-,29-/m0/s1
InChIKeyKWTHAECEOHERSU-ZTRNUJLZSA-N
MW696.69 g/mol
LogP4.35
Rot. Bonds6

About [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid

[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid (PubChem CID 168980829) has the molecular formula C35H39F2N4O7P and a molecular weight of 696.69 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid
PubChem CID168980829
Molecular FormulaC35H39F2N4O7P
Molecular Weight696.69 g/mol
Exact Mass696.25
IUPAC Name[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid
SMILESCn1ccc(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)(F)P(=O)(O)O)cc6c5)C(=O)N43)C3(CC3)C2)cc1=O
InChIInChI=1S/C35H39F2N4O7P/c1-39-15-12-22(18-30(39)42)25-19-34(13-14-34)40(20-25)33(45)29-11-10-27-4-2-3-5-28(32(44)41(27)29)38-31(43)23-7-6-21-8-9-26(17-24(21)16-23)35(36,37)49(46,47)48/h6-9,12,15-18,25,27-29H,2-5,10-11,13-14,19-20H2,1H3,(H,38,43)(H2,46,47,48)/t25?,27-,28-,29-/m0/s1
InChIKeyKWTHAECEOHERSU-ZTRNUJLZSA-N
XLogP4.35
TPSA149.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.69
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid (CID 168980829) is [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid is Cn1ccc(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)(F)P(=O)(O)O)cc6c5)C(=O)N43)C3(CC3)C2)cc1=O.
What is the InChIKey of [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid?
The InChIKey is KWTHAECEOHERSU-ZTRNUJLZSA-N. The full InChI is InChI=1S/C35H39F2N4O7P/c1-39-15-12-22(18-30(39)42)25-19-34(13-14-34)40(20-25)33(45)29-11-10-27-4-2-3-5-28(32(44)41(27)29)38-31(43)23-7-6-21-8-9-26(17-24(21)16-23)35(36,37)49(46,47)48/h6-9,12,15-18,25,27-29H,2-5,10-11,13-14,19-20H2,1H3,(H,38,43)(H2,46,47,48)/t25?,27-,28-,29-/m0/s1.
What are the key properties of [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid?
[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid has a molecular weight of 696.69 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168980829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).