2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol

C28H32FNO3 — CID 110063182

About 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol

2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol (PubChem CID 110063182) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol.

Molecular Properties

• Compound Name: 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol
• PubChem CID: 110063182
• Molecular Formula: C28H32FNO3
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.24
• IUPAC Name: 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol
• SMILES: CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(F)c1O)CCOCCO2
• InChI: InChI=1S/C28H32FNO3/c1-20(2)23-9-10-27-25(17-23)16-21-5-3-6-22(15-21)18-30(11-12-32-13-14-33-27)19-24-7-4-8-26(29)28(24)31/h3-10,15,17,20,31H,11-14,16,18-19H2,1-2H3
• InChIKey: GZOMBORHWFAZPI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol?

The IUPAC name of 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol (CID 110063182) is 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol.

What is the SMILES notation for 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol?

The canonical SMILES for 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol is CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1cccc(F)c1O)CCOCCO2.

What is the InChIKey of 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol?

The InChIKey is GZOMBORHWFAZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-20(2)23-9-10-27-25(17-23)16-21-5-3-6-22(15-21)18-30(11-12-32-13-14-33-27)19-24-7-4-8-26(29)28(24)31/h3-10,15,17,20,31H,11-14,16,18-19H2,1-2H3.

What are the key properties of 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol?

2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol has a molecular weight of 449.57 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol is sourced from PubChem (CID 110063182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).