3-[2,2-difluoro-10-methyl-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]propanoic acid

C17H16BF2N3O2 — CID 140778558

IUPAC3-[2,2-difluoro-10-methyl-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]propanoic acid
SMILESCC1=CC(c2ccc[nH]2)=[N+]2C1=Cc1ccc(CCC(=O)O)n1[B-]2(F)F
InChIInChI=1S/C17H16BF2N3O2/c1-11-9-16(14-3-2-8-21-14)23-15(11)10-13-5-4-12(6-7-17(24)25)22(13)18(23,19)20/h2-5,8-10,21H,6-7H2,1H3,(H,24,25)
InChIKeyZODNJUNOVRTYBZ-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.87
Rot. Bonds4

About 3-[2,2-difluoro-10-methyl-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]propanoic acid

3-[2,2-difluoro-10-methyl-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]propanoic acid (PubChem CID 140778558) has the molecular formula C17H16BF2N3O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 3-[2,2-difluoro-10-methyl-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]propanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoro-10-methyl-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]propanoic acid
PubChem CID140778558
Molecular FormulaC17H16BF2N3O2
Molecular Weight343.14 g/mol
Exact Mass343.13
IUPAC Name3-[2,2-difluoro-10-methyl-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]propanoic acid
SMILESCC1=CC(c2ccc[nH]2)=[N+]2C1=Cc1ccc(CCC(=O)O)n1[B-]2(F)F
InChIInChI=1S/C17H16BF2N3O2/c1-11-9-16(14-3-2-8-21-14)23-15(11)10-13-5-4-12(6-7-17(24)25)22(13)18(23,19)20/h2-5,8-10,21H,6-7H2,1H3,(H,24,25)
InChIKeyZODNJUNOVRTYBZ-UHFFFAOYSA-N
XLogP2.87
TPSA61.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-10-methyl-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]propanoic acid?
The IUPAC name of 3-[2,2-difluoro-10-methyl-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]propanoic acid (CID 140778558) is 3-[2,2-difluoro-10-methyl-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]propanoic acid.
What is the SMILES notation for 3-[2,2-difluoro-10-methyl-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]propanoic acid?
The canonical SMILES for 3-[2,2-difluoro-10-methyl-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]propanoic acid is CC1=CC(c2ccc[nH]2)=[N+]2C1=Cc1ccc(CCC(=O)O)n1[B-]2(F)F.
What is the InChIKey of 3-[2,2-difluoro-10-methyl-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]propanoic acid?
The InChIKey is ZODNJUNOVRTYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BF2N3O2/c1-11-9-16(14-3-2-8-21-14)23-15(11)10-13-5-4-12(6-7-17(24)25)22(13)18(23,19)20/h2-5,8-10,21H,6-7H2,1H3,(H,24,25).
What are the key properties of 3-[2,2-difluoro-10-methyl-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]propanoic acid?
3-[2,2-difluoro-10-methyl-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]propanoic acid has a molecular weight of 343.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-10-methyl-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]propanoic acid is sourced from PubChem (CID 140778558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).