5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

C27H30FN3O2 — CID 68916938

About 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 68916938) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 68916938
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
• SMILES: Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(F)c(C#N)c4)CC3)noc12
• InChI: InChI=1S/C27H30FN3O2/c1-18-26(32-17-20-2-3-20)9-6-23-25(30-33-27(18)23)8-5-19-10-12-31(13-11-19)16-21-4-7-24(28)22(14-21)15-29/h4,6-7,9,14,19-20H,2-3,5,8,10-13,16-17H2,1H3
• InChIKey: KEMHPECCEWDJAP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 68916938) is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(F)c(C#N)c4)CC3)noc12.

What is the InChIKey of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

The InChIKey is KEMHPECCEWDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-26(32-17-20-2-3-20)9-6-23-25(30-33-27(18)23)8-5-19-10-12-31(13-11-19)16-21-4-7-24(28)22(14-21)15-29/h4,6-7,9,14,19-20H,2-3,5,8,10-13,16-17H2,1H3.

What are the key properties of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile?

5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 447.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 68916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).