[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid

C32H32F2N7O7P — CID 170224003

IUPAC[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CCC(C(=O)N(C)c3ccc4nnccc4c3)N2C(=O)C(NC(=O)c2ccc3cnc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C32H32F2N7O7P/c1-18(42)40-12-10-23-6-8-27(31(45)39(2)24-5-7-25-19(14-24)9-11-36-38-25)41(23)30(44)26(17-40)37-29(43)20-3-4-21-16-35-28(15-22(21)13-20)32(33,34)49(46,47)48/h3-5,7,9,11,13-16,23,26-27H,6,8,10,12,17H2,1-2H3,(H,37,43)(H2,46,47,48)/t23-,26?,27?/m1/s1
InChIKeyMCDDPWSVNYSTPZ-OMXGPXTPSA-N
MW695.62 g/mol
LogP2.78
Rot. Bonds6

About [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid

[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid (PubChem CID 170224003) has the molecular formula C32H32F2N7O7P and a molecular weight of 695.62 g/mol. Its IUPAC name is [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid
PubChem CID170224003
Molecular FormulaC32H32F2N7O7P
Molecular Weight695.62 g/mol
Exact Mass695.21
IUPAC Name[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CCC(C(=O)N(C)c3ccc4nnccc4c3)N2C(=O)C(NC(=O)c2ccc3cnc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C32H32F2N7O7P/c1-18(42)40-12-10-23-6-8-27(31(45)39(2)24-5-7-25-19(14-24)9-11-36-38-25)41(23)30(44)26(17-40)37-29(43)20-3-4-21-16-35-28(15-22(21)13-20)32(33,34)49(46,47)48/h3-5,7,9,11,13-16,23,26-27H,6,8,10,12,17H2,1-2H3,(H,37,43)(H2,46,47,48)/t23-,26?,27?/m1/s1
InChIKeyMCDDPWSVNYSTPZ-OMXGPXTPSA-N
XLogP2.78
TPSA186.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.62
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid (CID 170224003) is [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CCC(C(=O)N(C)c3ccc4nnccc4c3)N2C(=O)C(NC(=O)c2ccc3cnc(C(F)(F)P(=O)(O)O)cc3c2)C1.
What is the InChIKey of [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid?
The InChIKey is MCDDPWSVNYSTPZ-OMXGPXTPSA-N. The full InChI is InChI=1S/C32H32F2N7O7P/c1-18(42)40-12-10-23-6-8-27(31(45)39(2)24-5-7-25-19(14-24)9-11-36-38-25)41(23)30(44)26(17-40)37-29(43)20-3-4-21-16-35-28(15-22(21)13-20)32(33,34)49(46,47)48/h3-5,7,9,11,13-16,23,26-27H,6,8,10,12,17H2,1-2H3,(H,37,43)(H2,46,47,48)/t23-,26?,27?/m1/s1.
What are the key properties of [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid?
[[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid has a molecular weight of 695.62 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[[(10aR)-3-acetyl-8-[cinnolin-6-yl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]isoquinolin-3-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170224003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).