methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate

C17H19FN2O7S — CID 66935035

IUPACmethyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC(=O)NCC(=Cc2cc(F)ccc2OC)C1=O
InChIInChI=1S/C17H19FN2O7S/c1-26-14-4-3-13(18)8-11(14)7-12-9-19-15(21)10-20(17(12)23)28(24,25)6-5-16(22)27-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,21)
InChIKeyUKHSFIMFCHRQHW-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.07
Rot. Bonds6

About methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate

methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate (PubChem CID 66935035) has the molecular formula C17H19FN2O7S and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
PubChem CID66935035
Molecular FormulaC17H19FN2O7S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Namemethyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC(=O)NCC(=Cc2cc(F)ccc2OC)C1=O
InChIInChI=1S/C17H19FN2O7S/c1-26-14-4-3-13(18)8-11(14)7-12-9-19-15(21)10-20(17(12)23)28(24,25)6-5-16(22)27-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,21)
InChIKeyUKHSFIMFCHRQHW-UHFFFAOYSA-N
XLogP0.07
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate with MolForge

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 66935366
4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 76637776
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66935223
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 76588798
methyl 3-(4-fluoro-2-methylphenyl)sulfonylpropanoate
CID 117037058
(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 143236637
methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 110776545
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
ethane;methyl 3-[(2,4-dimethoxy-3-pyridinyl)sulfonyl]propanoate
CID 172588932
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate?
The IUPAC name of methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate (CID 66935035) is methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1CC(=O)NCC(=Cc2cc(F)ccc2OC)C1=O.
What is the InChIKey of methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate?
The InChIKey is UKHSFIMFCHRQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O7S/c1-26-14-4-3-13(18)8-11(14)7-12-9-19-15(21)10-20(17(12)23)28(24,25)6-5-16(22)27-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate?
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate has a molecular weight of 414.41 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate is sourced from PubChem (CID 66935035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).