3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C20H19N3O2 — CID 135430122

IUPAC3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC/C(=N\Nc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H19N3O2/c1-13(21-22-15-9-3-2-4-10-15)17-19(24)16-11-5-7-14-8-6-12-23(18(14)16)20(17)25/h2-5,7,9-11,22,24H,6,8,12H2,1H3/b21-13+
InChIKeyVSEHXCIKJRWGAQ-FYJGNVAPSA-N
MW333.39 g/mol
LogP3.49
Rot. Bonds3

About 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 135430122) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID135430122
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC/C(=N\Nc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H19N3O2/c1-13(21-22-15-9-3-2-4-10-15)17-19(24)16-11-5-7-14-8-6-12-23(18(14)16)20(17)25/h2-5,7,9-11,22,24H,6,8,12H2,1H3/b21-13+
InChIKeyVSEHXCIKJRWGAQ-FYJGNVAPSA-N
XLogP3.49
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
3-anilino-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54718985
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
CID 54708192
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54687818
4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54685322
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
4-hydroxy-2-oxo-N-(4-oxo-2-propylquinazolin-3-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676096
N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54697175

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 135430122) is 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C/C(=N\Nc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is VSEHXCIKJRWGAQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13(21-22-15-9-3-2-4-10-15)17-19(24)16-11-5-7-14-8-6-12-23(18(14)16)20(17)25/h2-5,7,9-11,22,24H,6,8,12H2,1H3/b21-13+.
What are the key properties of 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 135430122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).