[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid

C36H41FN5O8P — CID 169170489

IUPAC[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CC(c4ccn(C)c(=O)c4)CC34CC4)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C36H41FN5O8P/c1-21(43)40-14-10-28-7-8-30(35(47)41-19-27(18-36(41)11-12-36)23-9-13-39(2)31(44)17-23)42(28)34(46)29(20-40)38-33(45)25-6-4-22-3-5-24(15-26(22)16-25)32(37)51(48,49)50/h3-6,9,13,15-17,27-30,32H,7-8,10-12,14,18-20H2,1-2H3,(H,38,45)(H2,48,49,50)/t27?,28-,29+,30+,32?/m1/s1
InChIKeyDEYONFSVNUDYJY-IWSQOYJVSA-N
MW721.72 g/mol
LogP2.94
Rot. Bonds6

About [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid

[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (PubChem CID 169170489) has the molecular formula C36H41FN5O8P and a molecular weight of 721.72 g/mol. Its IUPAC name is [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
PubChem CID169170489
Molecular FormulaC36H41FN5O8P
Molecular Weight721.72 g/mol
Exact Mass721.27
IUPAC Name[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CC(c4ccn(C)c(=O)c4)CC34CC4)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C36H41FN5O8P/c1-21(43)40-14-10-28-7-8-30(35(47)41-19-27(18-36(41)11-12-36)23-9-13-39(2)31(44)17-23)42(28)34(46)29(20-40)38-33(45)25-6-4-22-3-5-24(15-26(22)16-25)32(37)51(48,49)50/h3-6,9,13,15-17,27-30,32H,7-8,10-12,14,18-20H2,1-2H3,(H,38,45)(H2,48,49,50)/t27?,28-,29+,30+,32?/m1/s1
InChIKeyDEYONFSVNUDYJY-IWSQOYJVSA-N
XLogP2.94
TPSA169.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.72
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (CID 169170489) is [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CC(c4ccn(C)c(=O)c4)CC34CC4)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)P(=O)(O)O)cc3c2)C1.
What is the InChIKey of [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The InChIKey is DEYONFSVNUDYJY-IWSQOYJVSA-N. The full InChI is InChI=1S/C36H41FN5O8P/c1-21(43)40-14-10-28-7-8-30(35(47)41-19-27(18-36(41)11-12-36)23-9-13-39(2)31(44)17-23)42(28)34(46)29(20-40)38-33(45)25-6-4-22-3-5-24(15-26(22)16-25)32(37)51(48,49)50/h3-6,9,13,15-17,27-30,32H,7-8,10-12,14,18-20H2,1-2H3,(H,38,45)(H2,48,49,50)/t27?,28-,29+,30+,32?/m1/s1.
What are the key properties of [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid has a molecular weight of 721.72 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 169170489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).