1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane

C16H23N5O — CID 1432580

IUPAC1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane
SMILESCOc1ccc(Cn2nnnc2CN2CCCCCC2)cc1
InChIInChI=1S/C16H23N5O/c1-22-15-8-6-14(7-9-15)12-21-16(17-18-19-21)13-20-10-4-2-3-5-11-20/h6-9H,2-5,10-13H2,1H3
InChIKeyQBAYGWGGKOVFAZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.11
Rot. Bonds5

About 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane (PubChem CID 1432580) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane
PubChem CID1432580
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane
SMILESCOc1ccc(Cn2nnnc2CN2CCCCCC2)cc1
InChIInChI=1S/C16H23N5O/c1-22-15-8-6-14(7-9-15)12-21-16(17-18-19-21)13-20-10-4-2-3-5-11-20/h6-9H,2-5,10-13H2,1H3
InChIKeyQBAYGWGGKOVFAZ-UHFFFAOYSA-N
XLogP2.11
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane (CID 1432580) is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane is COc1ccc(Cn2nnnc2CN2CCCCCC2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane?
The InChIKey is QBAYGWGGKOVFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-22-15-8-6-14(7-9-15)12-21-16(17-18-19-21)13-20-10-4-2-3-5-11-20/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane?
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane has a molecular weight of 301.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 1432580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).