4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane

C14H19N5O2 — CID 136569391

IUPAC4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane
SMILESCOc1cccc(Cn2nnnc2N2CCCOCC2)c1
InChIInChI=1S/C14H19N5O2/c1-20-13-5-2-4-12(10-13)11-19-14(15-16-17-19)18-6-3-8-21-9-7-18/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyXYDDJWUFABOUJJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.96
Rot. Bonds4

About 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane

4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane (PubChem CID 136569391) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane
PubChem CID136569391
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane
SMILESCOc1cccc(Cn2nnnc2N2CCCOCC2)c1
InChIInChI=1S/C14H19N5O2/c1-20-13-5-2-4-12(10-13)11-19-14(15-16-17-19)18-6-3-8-21-9-7-18/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyXYDDJWUFABOUJJ-UHFFFAOYSA-N
XLogP0.96
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]-1,4-oxazepane
CID 136569374
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
4-[4-[1-[(3-methoxyphenyl)methoxy]ethyl]phenyl]morpholine
CID 142066874
N-[1-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085661
2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
CID 102225818
4-[3-(3-methoxyphenyl)propyl]morpholine
CID 91901626
4-[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]morpholine
CID 141410963
3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
CID 42789748
N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 167465735
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane?
The IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane (CID 136569391) is 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane?
The canonical SMILES for 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane is COc1cccc(Cn2nnnc2N2CCCOCC2)c1.
What is the InChIKey of 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane?
The InChIKey is XYDDJWUFABOUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-20-13-5-2-4-12(10-13)11-19-14(15-16-17-19)18-6-3-8-21-9-7-18/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane?
4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane has a molecular weight of 289.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxyphenyl)methyl]tetrazol-5-yl]-1,4-oxazepane is sourced from PubChem (CID 136569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).