11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate

C18H13N2O3- — CID 148693803

IUPAC11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate
SMILESO=C(Cc1ccncc1)c1c([O-])c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C18H14N2O3/c21-14(10-11-4-7-19-8-5-11)15-17(22)13-3-1-2-12-6-9-20(16(12)13)18(15)23/h1-5,7-8,22H,6,9-10H2/p-1
InChIKeyILWCBTAMTBHCBN-UHFFFAOYSA-M
MW305.31 g/mol
LogP1.45
Rot. Bonds3

About 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate

11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate (PubChem CID 148693803) has the molecular formula C18H13N2O3- and a molecular weight of 305.31 g/mol. Its IUPAC name is 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate.

Molecular Properties

Compound Name11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate
PubChem CID148693803
Molecular FormulaC18H13N2O3-
Molecular Weight305.31 g/mol
Exact Mass305.09
IUPAC Name11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate
SMILESO=C(Cc1ccncc1)c1c([O-])c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C18H14N2O3/c21-14(10-11-4-7-19-8-5-11)15-17(22)13-3-1-2-12-6-9-20(16(12)13)18(15)23/h1-5,7-8,22H,6,9-10H2/p-1
InChIKeyILWCBTAMTBHCBN-UHFFFAOYSA-M
XLogP1.45
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
9-hydroxy-N-(1H-imidazol-5-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54717950
11-methoxy-9-oxo-N-pyridin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 138517678
3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
CID 117275526
9-hydroxy-N-(6-methyl-2-pyridinyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676958
N-(2-chlorophenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54710508
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
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
1-(2,3-dihydroindol-1-yl)-2-(pyridin-4-ylmethylamino)ethanone
CID 108999656
11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 85257127
2-(2,3-dihydroindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47389879
4-hydroxy-2-oxo-N-pyrazin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717962

Frequently Asked Questions

What is the IUPAC name of 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate?
The IUPAC name of 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate (CID 148693803) is 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate.
What is the SMILES notation for 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate?
The canonical SMILES for 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate is O=C(Cc1ccncc1)c1c([O-])c2cccc3c2n(c1=O)CC3.
What is the InChIKey of 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate?
The InChIKey is ILWCBTAMTBHCBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O3/c21-14(10-11-4-7-19-8-5-11)15-17(22)13-3-1-2-12-6-9-20(16(12)13)18(15)23/h1-5,7-8,22H,6,9-10H2/p-1.
What are the key properties of 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate?
11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate has a molecular weight of 305.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-10-(2-pyridin-4-ylacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-9-olate is sourced from PubChem (CID 148693803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).