4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one

C11H15NO — CID 58165618

IUPAC4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
SMILESO=C1NC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C11H15NO/c13-11-7-4-8(12-11)10-6-2-1-5(3-6)9(7)10/h5-10H,1-4H2,(H,12,13)
InChIKeyDUKRUYAGMUDNBT-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.17
Rot. Bonds

About 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one

4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one (PubChem CID 58165618) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one.

Molecular Properties

Compound Name4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
PubChem CID58165618
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
SMILESO=C1NC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C11H15NO/c13-11-7-4-8(12-11)10-6-2-1-5(3-6)9(7)10/h5-10H,1-4H2,(H,12,13)
InChIKeyDUKRUYAGMUDNBT-UHFFFAOYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.17
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-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The IUPAC name of 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one (CID 58165618) is 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one.
What is the SMILES notation for 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The canonical SMILES for 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one is O=C1NC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The InChIKey is DUKRUYAGMUDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c13-11-7-4-8(12-11)10-6-2-1-5(3-6)9(7)10/h5-10H,1-4H2,(H,12,13).
What are the key properties of 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one has a molecular weight of 177.25 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one is sourced from PubChem (CID 58165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).