1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one

C14H21NO — CID 116588315

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one
SMILESC#CCCCC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C14H21NO/c1-2-3-4-5-14(16)10-11-8-12-6-7-13(9-11)15-12/h1,11-13,15H,3-10H2
InChIKeyGBJURUINKDGJTE-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.28
Rot. Bonds5

About 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one

1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one (PubChem CID 116588315) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one
PubChem CID116588315
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one
SMILESC#CCCCC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C14H21NO/c1-2-3-4-5-14(16)10-11-8-12-6-7-13(9-11)15-12/h1,11-13,15H,3-10H2
InChIKeyGBJURUINKDGJTE-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)dodecan-2-one
CID 116588294
1-(8-azabicyclo[3.2.1]octan-3-yl)decan-2-one
CID 116588219
1-(8-azabicyclo[3.2.1]octan-3-yl)octan-2-one
CID 116588352
5-(8-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanenitrile
CID 171938423
1-cycloheptylhex-5-yn-2-one
CID 114972742
1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-2-one
CID 116588306
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethylpent-4-ynamide
CID 114028609
1-bromohept-6-yn-2-one
CID 46180062
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidine-4-carboxamide
CID 79607842
1-cyclohexylhex-5-yn-1-one
CID 10354296
2-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-bis(cyanomethyl)acetamide
CID 79607579
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-2-ylpropan-2-one
CID 116588427

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one (CID 116588315) is 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one is C#CCCCC(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one?
The InChIKey is GBJURUINKDGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-4-5-14(16)10-11-8-12-6-7-13(9-11)15-12/h1,11-13,15H,3-10H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)hept-6-yn-2-one is sourced from PubChem (CID 116588315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).