3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide

C18H17BF2N4O2 — CID 73357716

About 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide

3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide (PubChem CID 73357716) has the molecular formula C18H17BF2N4O2 and a molecular weight of 370.17 g/mol. Its IUPAC name is 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide.

Molecular Properties

• Compound Name: 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide
• PubChem CID: 73357716
• Molecular Formula: C18H17BF2N4O2
• Molecular Weight: 370.17 g/mol
• Exact Mass: 370.14
• IUPAC Name: 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide
• SMILES: O=CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
• InChI: InChI=1S/C18H17BF2N4O2/c20-19(21)24-13(6-8-18(27)23-10-11-26)3-4-14(24)12-15-5-7-17(25(15)19)16-2-1-9-22-16/h1-5,7,9,11-12,22H,6,8,10H2,(H,23,27)
• InChIKey: LGQCHYRKBUYRTB-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 69.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.17
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide (CID 73357716) is 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide.

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

The canonical SMILES for 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide is O=CCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2.

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

The InChIKey is LGQCHYRKBUYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BF2N4O2/c20-19(21)24-13(6-8-18(27)23-10-11-26)3-4-14(24)12-15-5-7-17(25(15)19)16-2-1-9-22-16/h1-5,7,9,11-12,22H,6,8,10H2,(H,23,27).

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

3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide has a molecular weight of 370.17 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-N-(2-oxoethyl)propanamide is sourced from PubChem (CID 73357716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).