2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C15H27N3O — CID 79607933

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C15H27N3O/c1-17-5-2-6-18(8-7-17)15(19)11-12-9-13-3-4-14(10-12)16-13/h12-14,16H,2-11H2,1H3
InChIKeyIGIBYHVBDNAEFO-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.07
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 79607933) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID79607933
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C15H27N3O/c1-17-5-2-6-18(8-7-17)15(19)11-12-9-13-3-4-14(10-12)16-13/h12-14,16H,2-11H2,1H3
InChIKeyIGIBYHVBDNAEFO-UHFFFAOYSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119836910
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-propan-2-ylazepan-1-yl)ethanone;hydrochloride
CID 119787865
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 79611050
2-[4-(aminomethyl)cyclohexyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 63613057
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79614821
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838552
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 103814616
4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-1-methylpiperazin-2-one
CID 79614970

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 79607933) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)CC2CC3CCC(C2)N3)CC1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is IGIBYHVBDNAEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-17-5-2-6-18(8-7-17)15(19)11-12-9-13-3-4-14(10-12)16-13/h12-14,16H,2-11H2,1H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 265.40 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 79607933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).