6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C17H16N2O — CID 116993305

IUPAC6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESNc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1
InChIInChI=1S/C17H16N2O/c18-15-5-3-11(4-6-15)13-8-12-2-1-7-19-16(20)10-14(9-13)17(12)19/h3-6,8-9H,1-2,7,10,18H2
InChIKeyJPLUDBHHGFOWBP-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.77
Rot. Bonds1

About 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 116993305) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID116993305
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESNc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1
InChIInChI=1S/C17H16N2O/c18-15-5-3-11(4-6-15)13-8-12-2-1-7-19-16(20)10-14(9-13)17(12)19/h3-6,8-9H,1-2,7,10,18H2
InChIKeyJPLUDBHHGFOWBP-UHFFFAOYSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 166272856
2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile
CID 167885887
6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 167809986
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
6-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993333
6-(1-aminobutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993358
6-piperidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993299
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methanesulfonamide
CID 7161323
N,N-diethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384283
3,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7526524
N-(4-chlorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384316
6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 27439607

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 116993305) is 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Nc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1.
What is the InChIKey of 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is JPLUDBHHGFOWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-15-5-3-11(4-6-15)13-8-12-2-1-7-19-16(20)10-14(9-13)17(12)19/h3-6,8-9H,1-2,7,10,18H2.
What are the key properties of 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 264.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 116993305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).