1-[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]-4-methylpentan-3-one

C19H20BF2N3O — CID 177062386

IUPAC1-[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]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C19H20BF2N3O/c1-13(2)19(26)10-8-14-5-6-15-12-16-7-9-18(17-4-3-11-23-17)25(16)20(21,22)24(14)15/h3-7,9,11-13,23H,8,10H2,1-2H3
InChIKeyZECGPQIPEADLGA-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.62
Rot. Bonds5

About 1-[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]-4-methylpentan-3-one

1-[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]-4-methylpentan-3-one (PubChem CID 177062386) has the molecular formula C19H20BF2N3O and a molecular weight of 355.20 g/mol. Its IUPAC name is 1-[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]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[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]-4-methylpentan-3-one
PubChem CID177062386
Molecular FormulaC19H20BF2N3O
Molecular Weight355.20 g/mol
Exact Mass355.17
IUPAC Name1-[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]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2
InChIInChI=1S/C19H20BF2N3O/c1-13(2)19(26)10-8-14-5-6-15-12-16-7-9-18(17-4-3-11-23-17)25(16)20(21,22)24(14)15/h3-7,9,11-13,23H,8,10H2,1-2H3
InChIKeyZECGPQIPEADLGA-UHFFFAOYSA-N
XLogP3.62
TPSA40.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 1-[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]-4-methylpentan-3-one?
The IUPAC name of 1-[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]-4-methylpentan-3-one (CID 177062386) is 1-[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]-4-methylpentan-3-one.
What is the SMILES notation for 1-[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]-4-methylpentan-3-one?
The canonical SMILES for 1-[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]-4-methylpentan-3-one is CC(C)C(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2.
What is the InChIKey of 1-[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]-4-methylpentan-3-one?
The InChIKey is ZECGPQIPEADLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF2N3O/c1-13(2)19(26)10-8-14-5-6-15-12-16-7-9-18(17-4-3-11-23-17)25(16)20(21,22)24(14)15/h3-7,9,11-13,23H,8,10H2,1-2H3.
What are the key properties of 1-[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]-4-methylpentan-3-one?
1-[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]-4-methylpentan-3-one has a molecular weight of 355.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-4-methylpentan-3-one is sourced from PubChem (CID 177062386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).