1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one

C19H23N7O2 — CID 127782724

IUPAC1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
SMILESCc1nc(C2CCCCCN2C(=O)C(C)n2nnc(-c3ccccc3)n2)no1
InChIInChI=1S/C19H23N7O2/c1-13(26-22-17(21-24-26)15-9-5-3-6-10-15)19(27)25-12-8-4-7-11-16(25)18-20-14(2)28-23-18/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3
InChIKeyQEQRQZSPTOXNGW-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.74
Rot. Bonds4

About 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one

1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one (PubChem CID 127782724) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
PubChem CID127782724
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
SMILESCc1nc(C2CCCCCN2C(=O)C(C)n2nnc(-c3ccccc3)n2)no1
InChIInChI=1S/C19H23N7O2/c1-13(26-22-17(21-24-26)15-9-5-3-6-10-15)19(27)25-12-8-4-7-11-16(25)18-20-14(2)28-23-18/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3
InChIKeyQEQRQZSPTOXNGW-UHFFFAOYSA-N
XLogP2.74
TPSA102.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The IUPAC name of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one (CID 127782724) is 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one is Cc1nc(C2CCCCCN2C(=O)C(C)n2nnc(-c3ccccc3)n2)no1.
What is the InChIKey of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The InChIKey is QEQRQZSPTOXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-13(26-22-17(21-24-26)15-9-5-3-6-10-15)19(27)25-12-8-4-7-11-16(25)18-20-14(2)28-23-18/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3.
What are the key properties of 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one is sourced from PubChem (CID 127782724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).