4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one

C14H19NO — CID 58165434

IUPAC4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
SMILESO=C1NC2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C14H19NO/c16-14-10-5-11(15-14)13-9-4-8(12(10)13)6-2-1-3-7(6)9/h6-13H,1-5H2,(H,15,16)
InChIKeyUQIHXIFXGHBPIM-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.80
Rot. Bonds

About 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one

4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one (PubChem CID 58165434) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one.

Molecular Properties

Compound Name4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
PubChem CID58165434
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
SMILESO=C1NC2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C14H19NO/c16-14-10-5-11(15-14)13-9-4-8(12(10)13)6-2-1-3-7(6)9/h6-13H,1-5H2,(H,15,16)
InChIKeyUQIHXIFXGHBPIM-UHFFFAOYSA-N
XLogP1.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.80
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[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The IUPAC name of 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one (CID 58165434) is 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one.
What is the SMILES notation for 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The canonical SMILES for 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one is O=C1NC2CC1C1C3CC(C4CCCC43)C21.
What is the InChIKey of 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The InChIKey is UQIHXIFXGHBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-14-10-5-11(15-14)13-9-4-8(12(10)13)6-2-1-3-7(6)9/h6-13H,1-5H2,(H,15,16).
What are the key properties of 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one has a molecular weight of 217.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one is sourced from PubChem (CID 58165434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).