6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C17H20INO2 — CID 16637935

IUPAC6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCCCCI)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C17H20INO2/c18-8-3-1-2-4-15(20)14-10-12-5-6-16(21)19-9-7-13(11-14)17(12)19/h10-11H,1-9H2
InChIKeyVDDPLAAGGXPPLQ-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.70
Rot. Bonds6

About 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 16637935) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID16637935
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Name6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCCCCI)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C17H20INO2/c18-8-3-1-2-4-15(20)14-10-12-5-6-16(21)19-9-7-13(11-14)17(12)19/h10-11H,1-9H2
InChIKeyVDDPLAAGGXPPLQ-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 16637935) is 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C(CCCCCI)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is VDDPLAAGGXPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO2/c18-8-3-1-2-4-15(20)14-10-12-5-6-16(21)19-9-7-13(11-14)17(12)19/h10-11H,1-9H2.
What are the key properties of 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 397.26 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-iodohexanoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 16637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).