4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one

C17H23NO — CID 118943956

IUPAC4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C17H23NO/c1-18-12-6-11(17(18)19)15-9-5-10(16(12)15)14-8-3-2-7(4-8)13(9)14/h7-16H,2-6H2,1H3
InChIKeyZSKWLVIZKJQFQJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.39
Rot. Bonds

About 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one

4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one (PubChem CID 118943956) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one.

Molecular Properties

Compound Name4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one
PubChem CID118943956
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C17H23NO/c1-18-12-6-11(17(18)19)15-9-5-10(16(12)15)14-8-3-2-7(4-8)13(9)14/h7-16H,2-6H2,1H3
InChIKeyZSKWLVIZKJQFQJ-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one?
The IUPAC name of 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one (CID 118943956) is 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one.
What is the SMILES notation for 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one?
The canonical SMILES for 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one is CN1C(=O)C2CC1C1C3CC(C4C5CCC(C5)C34)C21.
What is the InChIKey of 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one?
The InChIKey is ZSKWLVIZKJQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-18-12-6-11(17(18)19)15-9-5-10(16(12)15)14-8-3-2-7(4-8)13(9)14/h7-16H,2-6H2,1H3.
What are the key properties of 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one?
4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one has a molecular weight of 257.38 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one is sourced from PubChem (CID 118943956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).