7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

C27H23FN6O2 — CID 68585893

About 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile

7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68585893) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• PubChem CID: 68585893
• Molecular Formula: C27H23FN6O2
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.19
• IUPAC Name: 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
• SMILES: COc1ccc(Cn2ncnc2CN(C)c2nc3c(C#N)c(C)c(-c4ccccc4)c(F)c3o2)cc1
• InChI: InChI=1S/C27H23FN6O2/c1-17-21(13-29)25-26(24(28)23(17)19-7-5-4-6-8-19)36-27(32-25)33(2)15-22-30-16-31-34(22)14-18-9-11-20(35-3)12-10-18/h4-12,16H,14-15H2,1-3H3
• InChIKey: IELVKIYPMGWYRZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The IUPAC name of 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68585893) is 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile.

What is the SMILES notation for 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The canonical SMILES for 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is COc1ccc(Cn2ncnc2CN(C)c2nc3c(C#N)c(C)c(-c4ccccc4)c(F)c3o2)cc1.

What is the InChIKey of 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

The InChIKey is IELVKIYPMGWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-17-21(13-29)25-26(24(28)23(17)19-7-5-4-6-8-19)36-27(32-25)33(2)15-22-30-16-31-34(22)14-18-9-11-20(35-3)12-10-18/h4-12,16H,14-15H2,1-3H3.

What are the key properties of 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile?

7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 482.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68585893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).