(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one

C20H15NO — CID 101244278

IUPAC(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c2cccccc-2c2c1[nH]c1ccccc12
InChIInChI=1S/C20H15NO/c1-13(22)11-12-16-14-7-3-2-4-8-15(14)19-17-9-5-6-10-18(17)21-20(16)19/h2-12,21H,1H3/b12-11+
InChIKeyTUNIWZFLCZBBQG-VAWYXSNFSA-N
MW285.35 g/mol
LogP5.03
Rot. Bonds2

About (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one

(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one (PubChem CID 101244278) has the molecular formula C20H15NO and a molecular weight of 285.35 g/mol. Its IUPAC name is (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one
PubChem CID101244278
Molecular FormulaC20H15NO
Molecular Weight285.35 g/mol
Exact Mass285.12
IUPAC Name(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c2cccccc-2c2c1[nH]c1ccccc12
InChIInChI=1S/C20H15NO/c1-13(22)11-12-16-14-7-3-2-4-8-15(14)19-17-9-5-6-10-18(17)21-20(16)19/h2-12,21H,1H3/b12-11+
InChIKeyTUNIWZFLCZBBQG-VAWYXSNFSA-N
XLogP5.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one (CID 101244278) is (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one is CC(=O)/C=C/c1c2cccccc-2c2c1[nH]c1ccccc12.
What is the InChIKey of (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one?
The InChIKey is TUNIWZFLCZBBQG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H15NO/c1-13(22)11-12-16-14-7-3-2-4-8-15(14)19-17-9-5-6-10-18(17)21-20(16)19/h2-12,21H,1H3/b12-11+.
What are the key properties of (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one?
(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one has a molecular weight of 285.35 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one is sourced from PubChem (CID 101244278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).