3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole

C24H30N6O — CID 95618315

IUPAC3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCC4(CC3)C[C@H]4c3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C24H30N6O/c1-17-6-5-7-18(14-17)22-25-21(31-28-22)16-29-12-9-24(10-13-29)15-19(24)23-27-26-20-8-3-2-4-11-30(20)23/h5-7,14,19H,2-4,8-13,15-16H2,1H3/t19-/m0/s1
InChIKeyRNWZOXOLQZOQCB-IBGZPJMESA-N
MW418.55 g/mol
LogP4.13
Rot. Bonds4

About 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95618315) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
PubChem CID95618315
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCC4(CC3)C[C@H]4c3nnc4n3CCCCC4)n2)c1
InChIInChI=1S/C24H30N6O/c1-17-6-5-7-18(14-17)22-25-21(31-28-22)16-29-12-9-24(10-13-29)15-19(24)23-27-26-20-8-3-2-4-11-30(20)23/h5-7,14,19H,2-4,8-13,15-16H2,1H3/t19-/m0/s1
InChIKeyRNWZOXOLQZOQCB-IBGZPJMESA-N
XLogP4.13
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole (CID 95618315) is 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(CN3CCC4(CC3)C[C@H]4c3nnc4n3CCCCC4)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RNWZOXOLQZOQCB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N6O/c1-17-6-5-7-18(14-17)22-25-21(31-28-22)16-29-12-9-24(10-13-29)15-19(24)23-27-26-20-8-3-2-4-11-30(20)23/h5-7,14,19H,2-4,8-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 418.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95618315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).