2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

C31H31FN6O4 — CID 155796218

About 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 155796218) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 155796218
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(CC3CCOC3)CCN2C(=O)Cc2noc3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C31H31FN6O4/c1-40-31-23(12-20-4-2-3-5-24(20)35-31)26-15-33-30(34-26)27-17-37(16-19-8-11-41-18-19)9-10-38(27)29(39)14-25-22-13-21(32)6-7-28(22)42-36-25/h2-7,12-13,15,19,27H,8-11,14,16-18H2,1H3,(H,33,34)/t19?,27-/m0/s1
• InChIKey: YTKYMSDXXRQDCR-NZVRHLSZSA-N
• XLogP: 4.38
• TPSA: 109.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (CID 155796218) is 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(CC3CCOC3)CCN2C(=O)Cc2noc3ccc(F)cc23)[nH]1.

What is the InChIKey of 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is YTKYMSDXXRQDCR-NZVRHLSZSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-40-31-23(12-20-4-2-3-5-24(20)35-31)26-15-33-30(34-26)27-17-37(16-19-8-11-41-18-19)9-10-38(27)29(39)14-25-22-13-21(32)6-7-28(22)42-36-25/h2-7,12-13,15,19,27H,8-11,14,16-18H2,1H3,(H,33,34)/t19?,27-/m0/s1.

What are the key properties of 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 570.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-1,2-benzoxazol-3-yl)-1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).