5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

C24H20BF2NO2 — CID 154725614

About 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (PubChem CID 154725614) has the molecular formula C24H20BF2NO2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• PubChem CID: 154725614
• Molecular Formula: C24H20BF2NO2
• Molecular Weight: 403.24 g/mol
• Exact Mass: 403.16
• IUPAC Name: 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cc(F)cc4c5cc(F)ccc5n3c42)OC1(C)C
• InChI: InChI=1S/C24H20BF2NO2/c1-23(2)24(3,4)30-25(29-23)13-5-7-20-16(9-13)18-11-15(27)12-19-17-10-14(26)6-8-21(17)28(20)22(18)19/h5-12H,1-4H3
• InChIKey: CHWNCLYLEMNWRC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 22.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.24
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The IUPAC name of 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (CID 154725614) is 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

What is the SMILES notation for 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The canonical SMILES for 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is CC1(C)OB(c2ccc3c(c2)c2cc(F)cc4c5cc(F)ccc5n3c42)OC1(C)C.

What is the InChIKey of 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

The InChIKey is CHWNCLYLEMNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BF2NO2/c1-23(2)24(3,4)30-25(29-23)13-5-7-20-16(9-13)18-11-15(27)12-19-17-10-14(26)6-8-21(17)28(20)22(18)19/h5-12H,1-4H3.

What are the key properties of 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?

5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 403.24 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 154725614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).