N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C20H18N2O3 — CID 54678191

IUPACN-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H18N2O3/c23-18-15-10-4-8-14-9-5-11-22(17(14)15)20(25)16(18)19(24)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,23H,5,9,11-12H2,(H,21,24)
InChIKeyZQKLRAAXEKBSFT-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.58
Rot. Bonds3

About N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54678191) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54678191
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C20H18N2O3/c23-18-15-10-4-8-14-9-5-11-22(17(14)15)20(25)16(18)19(24)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,23H,5,9,11-12H2,(H,21,24)
InChIKeyZQKLRAAXEKBSFT-UHFFFAOYSA-N
XLogP2.58
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
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
9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682384
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682373
N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682382
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
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54678191) is N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is O=C(NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is ZQKLRAAXEKBSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-18-15-10-4-8-14-9-5-11-22(17(14)15)20(25)16(18)19(24)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,23H,5,9,11-12H2,(H,21,24).
What are the key properties of N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54678191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).