5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid

C16H18F2N4O5S — CID 159940538

IUPAC5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NN=CNC(=O)c1cc2c(F)c(F)cc3c2n1CCCCC3=O
InChIInChI=1S/C15H14F2N4O2.CH4O3S/c16-10-5-8-12(22)3-1-2-4-21-11(15(23)19-7-20-18)6-9(13(10)17)14(8)21;1-5(2,3)4/h5-7H,1-4,18H2,(H,19,20,23);1H3,(H,2,3,4)
InChIKeyOAUYJCSLOYJJLX-UHFFFAOYSA-N
MW416.41 g/mol
LogP1.42
Rot. Bonds2

About 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid

5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid (PubChem CID 159940538) has the molecular formula C16H18F2N4O5S and a molecular weight of 416.41 g/mol. Its IUPAC name is 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid
PubChem CID159940538
Molecular FormulaC16H18F2N4O5S
Molecular Weight416.41 g/mol
Exact Mass416.10
IUPAC Name5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NN=CNC(=O)c1cc2c(F)c(F)cc3c2n1CCCCC3=O
InChIInChI=1S/C15H14F2N4O2.CH4O3S/c16-10-5-8-12(22)3-1-2-4-21-11(15(23)19-7-20-18)6-9(13(10)17)14(8)21;1-5(2,3)4/h5-7H,1-4,18H2,(H,19,20,23);1H3,(H,2,3,4)
InChIKeyOAUYJCSLOYJJLX-UHFFFAOYSA-N
XLogP1.42
TPSA143.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxamide
CID 139776876
5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid
CID 159686295
N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide
CID 20676378
N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 15432802
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 36822947
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
N'-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carbohydrazide;hydrochloride
CID 68640942
5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
CID 20676385
5-chloro-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxylic acid
CID 70238186
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51108878

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid (CID 159940538) is 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NN=CNC(=O)c1cc2c(F)c(F)cc3c2n1CCCCC3=O.
What is the InChIKey of 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid?
The InChIKey is OAUYJCSLOYJJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2.CH4O3S/c16-10-5-8-12(22)3-1-2-4-21-11(15(23)19-7-20-18)6-9(13(10)17)14(8)21;1-5(2,3)4/h5-7H,1-4,18H2,(H,19,20,23);1H3,(H,2,3,4).
What are the key properties of 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid?
5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid has a molecular weight of 416.41 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-methanehydrazonoyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 159940538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).