[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate

C13H23N3O2 — CID 142774582

IUPAC[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate
SMILESO=CON1CCCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H23N3O2/c17-11-18-16-5-1-4-15(8-9-16)13-10-14-6-2-12(13)3-7-14/h11-13H,1-10H2
InChIKeyMICQHZICAZONAM-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.18
Rot. Bonds3

About [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate

[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate (PubChem CID 142774582) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate.

Molecular Properties

Compound Name[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate
PubChem CID142774582
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate
SMILESO=CON1CCCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H23N3O2/c17-11-18-16-5-1-4-15(8-9-16)13-10-14-6-2-12(13)3-7-14/h11-13H,1-10H2
InChIKeyMICQHZICAZONAM-UHFFFAOYSA-N
XLogP0.18
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)azetidin-3-amine
CID 65244845
ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
CID 143122272
2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
CID 65062890
1-(1-azabicyclo[2.2.2]octan-3-yl)-N,4-dimethylpiperidin-4-amine
CID 113282811
3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
CID 64944670
3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64945073
(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
CID 30327616
3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64944868
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
1-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrrolidin-3-yl]ethanamine
CID 103975547

Frequently Asked Questions

What is the IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate?
The IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate (CID 142774582) is [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate.
What is the SMILES notation for [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate?
The canonical SMILES for [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate is O=CON1CCCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate?
The InChIKey is MICQHZICAZONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c17-11-18-16-5-1-4-15(8-9-16)13-10-14-6-2-12(13)3-7-14/h11-13H,1-10H2.
What are the key properties of [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate?
[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate has a molecular weight of 253.35 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepan-1-yl] formate is sourced from PubChem (CID 142774582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).