1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

C17H22N6O3 — CID 135110172

IUPAC1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)COc1ccc(-n3cnnn3)cc1)C2
InChIInChI=1S/C17H22N6O3/c1-21-6-13-7-22(15(8-21)10-25-9-13)17(24)11-26-16-4-2-14(3-5-16)23-12-18-19-20-23/h2-5,12-13,15H,6-11H2,1H3/t13-,15-/m0/s1
InChIKeyZURVAHLYHTYXDA-ZFWWWQNUSA-N
MW358.40 g/mol
LogP-0.17
Rot. Bonds4

About 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 135110172) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID135110172
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)COc1ccc(-n3cnnn3)cc1)C2
InChIInChI=1S/C17H22N6O3/c1-21-6-13-7-22(15(8-21)10-25-9-13)17(24)11-26-16-4-2-14(3-5-16)23-12-18-19-20-23/h2-5,12-13,15H,6-11H2,1H3/t13-,15-/m0/s1
InChIKeyZURVAHLYHTYXDA-ZFWWWQNUSA-N
XLogP-0.17
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone with MolForge

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Related Compounds

2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135114395
1-[(2R)-2-ethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 95253981
1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 133131471
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
1-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 70718286
2-[4-(tetrazol-1-yl)phenoxy]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 91772032
N-cyclohexyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2090380
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 46810970
1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
1-(3-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17461140
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 91946446
N-prop-2-ynyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 40769610

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 135110172) is 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)COc1ccc(-n3cnnn3)cc1)C2.
What is the InChIKey of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is ZURVAHLYHTYXDA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-21-6-13-7-22(15(8-21)10-25-9-13)17(24)11-26-16-4-2-14(3-5-16)23-12-18-19-20-23/h2-5,12-13,15H,6-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 358.40 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 135110172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).