4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one

C13H17NO — CID 58165609

IUPAC4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
SMILESO=C1NC2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C13H17NO/c15-13-9-4-10(14-13)12-8-3-7(11(9)12)5-1-2-6(5)8/h5-12H,1-4H2,(H,14,15)
InChIKeyJCKLZTGCZAQPJR-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.41
Rot. Bonds

About 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one

4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one (PubChem CID 58165609) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one.

Molecular Properties

Compound Name4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
PubChem CID58165609
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
SMILESO=C1NC2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C13H17NO/c15-13-9-4-10(14-13)12-8-3-7(11(9)12)5-1-2-6(5)8/h5-12H,1-4H2,(H,14,15)
InChIKeyJCKLZTGCZAQPJR-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The IUPAC name of 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one (CID 58165609) is 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one.
What is the SMILES notation for 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The canonical SMILES for 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one is O=C1NC2CC1C1C3CC(C4CCC43)C21.
What is the InChIKey of 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The InChIKey is JCKLZTGCZAQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13-9-4-10(14-13)12-8-3-7(11(9)12)5-1-2-6(5)8/h5-12H,1-4H2,(H,14,15).
What are the key properties of 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one has a molecular weight of 203.28 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one is sourced from PubChem (CID 58165609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).