4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane

C19H21N5O — CID 138998130

IUPAC4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane
SMILESCc1ccc(-n2nnnc2N2CCCOC(c3ccccc3)C2)cc1
InChIInChI=1S/C19H21N5O/c1-15-8-10-17(11-9-15)24-19(20-21-22-24)23-12-5-13-25-18(14-23)16-6-3-2-4-7-16/h2-4,6-11,18H,5,12-14H2,1H3
InChIKeyILGXURARRKJAQP-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.94
Rot. Bonds3

About 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane

4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane (PubChem CID 138998130) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane
PubChem CID138998130
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane
SMILESCc1ccc(-n2nnnc2N2CCCOC(c3ccccc3)C2)cc1
InChIInChI=1S/C19H21N5O/c1-15-8-10-17(11-9-15)24-19(20-21-22-24)23-12-5-13-25-18(14-23)16-6-3-2-4-7-16/h2-4,6-11,18H,5,12-14H2,1H3
InChIKeyILGXURARRKJAQP-UHFFFAOYSA-N
XLogP2.94
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane?
The IUPAC name of 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane (CID 138998130) is 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane.
What is the SMILES notation for 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane?
The canonical SMILES for 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane is Cc1ccc(-n2nnnc2N2CCCOC(c3ccccc3)C2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane?
The InChIKey is ILGXURARRKJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-15-8-10-17(11-9-15)24-19(20-21-22-24)23-12-5-13-25-18(14-23)16-6-3-2-4-7-16/h2-4,6-11,18H,5,12-14H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane?
4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane has a molecular weight of 335.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)tetrazol-5-yl]-2-phenyl-1,4-oxazepane is sourced from PubChem (CID 138998130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).