3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid

C47H71F2N4O11PS — CID 169170771

IUPAC3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid
SMILESC=O.CC(=O)N1CCC(=O)N2CCCC2CC1.CN(C)c1ccc(C(C)(C)C)cc1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCC(C)(C)C)ccc2s1.O=CO
InChIInChI=1S/C22H30F2NO6PS.C12H19N.C11H18N2O2.CH2O2.CH2O/c1-20(2,3)12-30-32(28,31-13-29-19(27)21(4,5)6)22(23,24)15-8-9-16-14(10-15)11-17(33-16)18(26)25-7;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;2-1-3;1-2/h8-11H,12-13H2,1-7H3,(H,25,26);6-9H,1-5H3;10H,2-8H2,1H3;1H,(H,2,3);1H2
InChIKeyWZBPUIBFXLAVIA-UHFFFAOYSA-N
MW969.14 g/mol
LogP9.32
Rot. Bonds9

About 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid

3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid (PubChem CID 169170771) has the molecular formula C47H71F2N4O11PS and a molecular weight of 969.14 g/mol. Its IUPAC name is 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid.

Molecular Properties

Compound Name3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid
PubChem CID169170771
Molecular FormulaC47H71F2N4O11PS
Molecular Weight969.14 g/mol
Exact Mass968.45
IUPAC Name3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid
SMILESC=O.CC(=O)N1CCC(=O)N2CCCC2CC1.CN(C)c1ccc(C(C)(C)C)cc1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCC(C)(C)C)ccc2s1.O=CO
InChIInChI=1S/C22H30F2NO6PS.C12H19N.C11H18N2O2.CH2O2.CH2O/c1-20(2,3)12-30-32(28,31-13-29-19(27)21(4,5)6)22(23,24)15-8-9-16-14(10-15)11-17(33-16)18(26)25-7;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;2-1-3;1-2/h8-11H,12-13H2,1-7H3,(H,25,26);6-9H,1-5H3;10H,2-8H2,1H3;1H,(H,2,3);1H2
InChIKeyWZBPUIBFXLAVIA-UHFFFAOYSA-N
XLogP9.32
TPSA189.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.14
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid?
The IUPAC name of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid (CID 169170771) is 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid.
What is the SMILES notation for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid?
The canonical SMILES for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid is C=O.CC(=O)N1CCC(=O)N2CCCC2CC1.CN(C)c1ccc(C(C)(C)C)cc1.CNC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCC(C)(C)C)ccc2s1.O=CO.
What is the InChIKey of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid?
The InChIKey is WZBPUIBFXLAVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2NO6PS.C12H19N.C11H18N2O2.CH2O2.CH2O/c1-20(2,3)12-30-32(28,31-13-29-19(27)21(4,5)6)22(23,24)15-8-9-16-14(10-15)11-17(33-16)18(26)25-7;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;2-1-3;1-2/h8-11H,12-13H2,1-7H3,(H,25,26);6-9H,1-5H3;10H,2-8H2,1H3;1H,(H,2,3);1H2.
What are the key properties of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid?
3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid has a molecular weight of 969.14 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid is sourced from PubChem (CID 169170771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).