3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

C24H21BF2N4O3 — CID 131954316

About 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (PubChem CID 131954316) has the molecular formula C24H21BF2N4O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
• PubChem CID: 131954316
• Molecular Formula: C24H21BF2N4O3
• Molecular Weight: 462.27 g/mol
• Exact Mass: 462.17
• IUPAC Name: 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
• SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C24H21BF2N4O3/c26-25(27)30-18(9-11-22(32)28-14-15-29-23(33)12-13-24(29)34)6-7-19(30)16-20-8-10-21(31(20)25)17-4-2-1-3-5-17/h1-8,10,12-13,16H,9,11,14-15H2,(H,28,32)
• InChIKey: SQPWTKROCLEQAV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 74.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.27
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?

The IUPAC name of 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (CID 131954316) is 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?

The canonical SMILES for 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?

The InChIKey is SQPWTKROCLEQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BF2N4O3/c26-25(27)30-18(9-11-22(32)28-14-15-29-23(33)12-13-24(29)34)6-7-19(30)16-20-8-10-21(31(20)25)17-4-2-1-3-5-17/h1-8,10,12-13,16H,9,11,14-15H2,(H,28,32).

What are the key properties of 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?

3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide has a molecular weight of 462.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is sourced from PubChem (CID 131954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).