2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate

C29H32FN3O6 — CID 11706510

About 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate

2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate (PubChem CID 11706510) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate
• PubChem CID: 11706510
• Molecular Formula: C29H32FN3O6
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate
• SMILES: COc1cc2c(cc1OCCOC(C)=O)OCC1C2=NOC1CN1CCC(c2c[nH]c3ccc(F)cc23)CC1
• InChI: InChI=1S/C29H32FN3O6/c1-17(34)36-9-10-37-27-13-25-21(12-26(27)35-2)29-23(16-38-25)28(39-32-29)15-33-7-5-18(6-8-33)22-14-31-24-4-3-19(30)11-20(22)24/h3-4,11-14,18,23,28,31H,5-10,15-16H2,1-2H3
• InChIKey: QROQXSYJZJPVIO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate?

The IUPAC name of 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate (CID 11706510) is 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate.

What is the SMILES notation for 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate?

The canonical SMILES for 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate is COc1cc2c(cc1OCCOC(C)=O)OCC1C2=NOC1CN1CCC(c2c[nH]c3ccc(F)cc23)CC1.

What is the InChIKey of 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate?

The InChIKey is QROQXSYJZJPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-17(34)36-9-10-37-27-13-25-21(12-26(27)35-2)29-23(16-38-25)28(39-32-29)15-33-7-5-18(6-8-33)22-14-31-24-4-3-19(30)11-20(22)24/h3-4,11-14,18,23,28,31H,5-10,15-16H2,1-2H3.

What are the key properties of 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate?

2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate has a molecular weight of 537.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methyl]-8-methoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]oxy]ethyl acetate is sourced from PubChem (CID 11706510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).