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

C17H20N2O2 — CID 30132380

IUPACN-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCNC(=O)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C17H20N2O2/c1-2-3-9-18-17(21)14-11-19-10-5-7-12-6-4-8-13(15(12)19)16(14)20/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,18,21)
InChIKeyPYGKBAQRQYRRFC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.48
Rot. Bonds4

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

N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 30132380) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
PubChem CID30132380
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCNC(=O)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C17H20N2O2/c1-2-3-9-18-17(21)14-11-19-10-5-7-12-6-4-8-13(15(12)19)16(14)20/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,18,21)
InChIKeyPYGKBAQRQYRRFC-UHFFFAOYSA-N
XLogP2.48
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132441
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-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132534
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
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-(5-chloro-2-methoxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132566

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 30132380) is N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is CCCCNC(=O)c1cn2c3c(cccc3c1=O)CCC2.
What is the InChIKey of N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is PYGKBAQRQYRRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-9-18-17(21)14-11-19-10-5-7-12-6-4-8-13(15(12)19)16(14)20/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 30132380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).