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

C21H20N2O2 — CID 30132427

IUPAC4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn2c3c(cccc3c1=O)CCC2)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-14(15-7-3-2-4-8-15)22-21(25)18-13-23-12-6-10-16-9-5-11-17(19(16)23)20(18)24/h2-5,7-9,11,13-14H,6,10,12H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyONVIIFZWOVROFQ-CQSZACIVSA-N
MW332.40 g/mol
LogP3.44
Rot. Bonds3

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

4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 30132427) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
PubChem CID30132427
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn2c3c(cccc3c1=O)CCC2)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-14(15-7-3-2-4-8-15)22-21(25)18-13-23-12-6-10-16-9-5-11-17(19(16)23)20(18)24/h2-5,7-9,11,13-14H,6,10,12H2,1H3,(H,22,25)/t14-/m1/s1
InChIKeyONVIIFZWOVROFQ-CQSZACIVSA-N
XLogP3.44
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672
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-[(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
6-bromo-9-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878839
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-[[(2R)-oxolan-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132441
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
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-(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
3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911902
(2S)-6-bromo-2-methyl-9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878952

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 30132427) is 4-oxo-N-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is C[C@@H](NC(=O)c1cn2c3c(cccc3c1=O)CCC2)c1ccccc1.
What is the InChIKey of 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is ONVIIFZWOVROFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14(15-7-3-2-4-8-15)22-21(25)18-13-23-12-6-10-16-9-5-11-17(19(16)23)20(18)24/h2-5,7-9,11,13-14H,6,10,12H2,1H3,(H,22,25)/t14-/m1/s1.
What are the key properties of 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 30132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).