7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C14H18N2O — CID 116993141

IUPAC7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC(N)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C14H18N2O/c1-9(15)12-7-10-3-2-6-16-13(17)5-4-11(8-12)14(10)16/h7-9H,2-6,15H2,1H3
InChIKeyXWVDTEVWKBHUNR-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.93
Rot. Bonds1

About 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 116993141) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID116993141
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC(N)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C14H18N2O/c1-9(15)12-7-10-3-2-6-16-13(17)5-4-11(8-12)14(10)16/h7-9H,2-6,15H2,1H3
InChIKeyXWVDTEVWKBHUNR-UHFFFAOYSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1-aminopropan-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993145
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384168
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993171
6-(1-aminobutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993358
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one
CID 50987521
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
6-(aminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 82506343
N-cycloheptyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxamide
CID 110384162
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 116993141) is 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CC(N)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is XWVDTEVWKBHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9(15)12-7-10-3-2-6-16-13(17)5-4-11(8-12)14(10)16/h7-9H,2-6,15H2,1H3.
What are the key properties of 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 230.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 116993141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).