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

C19H13F3N2O2 — CID 30132752

IUPAC4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C19H13F3N2O2/c20-13-6-7-14(16(22)15(13)21)23-19(26)12-9-24-8-2-4-10-3-1-5-11(17(10)24)18(12)25/h1,3,5-7,9H,2,4,8H2,(H,23,26)
InChIKeyZPPCFMZKBOWNOB-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.62
Rot. Bonds2

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

4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 30132752) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
PubChem CID30132752
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C19H13F3N2O2/c20-13-6-7-14(16(22)15(13)21)23-19(26)12-9-24-8-2-4-10-3-1-5-11(17(10)24)18(12)25/h1,3,5-7,9H,2,4,8H2,(H,23,26)
InChIKeyZPPCFMZKBOWNOB-UHFFFAOYSA-N
XLogP3.62
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132511
N-(5-chloro-2-methoxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132566
4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132534
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 100769355
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate
CID 100769338
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132742
N-(4-bromo-2,6-dimethylphenyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801650

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 30132752) is 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is O=C(Nc1ccc(F)c(F)c1F)c1cn2c3c(cccc3c1=O)CCC2.
What is the InChIKey of 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is ZPPCFMZKBOWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c20-13-6-7-14(16(22)15(13)21)23-19(26)12-9-24-8-2-4-10-3-1-5-11(17(10)24)18(12)25/h1,3,5-7,9H,2,4,8H2,(H,23,26).
What are the key properties of 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 358.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2,3,4-trifluorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 30132752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).