3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C36H43FN4O4 — CID 19437835

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 19437835) has the molecular formula C36H43FN4O4 and a molecular weight of 614.76 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
• PubChem CID: 19437835
• Molecular Formula: C36H43FN4O4
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.33
• IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
• SMILES: COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3
• InChIKey: SMKCWLRQAIMCBO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 71.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 19437835) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.

What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?

The InChIKey is SMKCWLRQAIMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3.

What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 614.76 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).