[4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol

C27H26FN7O3 — CID 70990616

About [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol

[4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (PubChem CID 70990616) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol
• PubChem CID: 70990616
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol
• SMILES: OCC1CN(Cc2ccc(-c3noc(-c4nnn(C5C=CC=CC5F)c4-c4ccncc4)n3)cc2)CCO1
• InChI: InChI=1S/C27H26FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21-23,36H,13-17H2
• InChIKey: XSJONCHKXRTUFE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 115.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The IUPAC name of [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol (CID 70990616) is [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol.

What is the SMILES notation for [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The canonical SMILES for [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is OCC1CN(Cc2ccc(-c3noc(-c4nnn(C5C=CC=CC5F)c4-c4ccncc4)n3)cc2)CCO1.

What is the InChIKey of [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

The InChIKey is XSJONCHKXRTUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c28-22-3-1-2-4-23(22)35-25(19-9-11-29-12-10-19)24(31-33-35)27-30-26(32-38-27)20-7-5-18(6-8-20)15-34-13-14-37-21(16-34)17-36/h1-12,21-23,36H,13-17H2.

What are the key properties of [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol?

[4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol has a molecular weight of 515.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[5-[1-(6-fluorocyclohexa-2,4-dien-1-yl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 70990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).