3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

C22H31BF2N4O — CID 140720950

IUPAC3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(CC(C)C)CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C22H31BF2N4O/c1-16(2)15-26-9-11-27(12-10-26)22(30)8-7-19-5-6-20-14-21-17(3)13-18(4)28(21)23(24,25)29(19)20/h5-6,13-14,16H,7-12,15H2,1-4H3
InChIKeyIACALQBRBXZSBN-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.29
Rot. Bonds5

About 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 140720950) has the molecular formula C22H31BF2N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
PubChem CID140720950
Molecular FormulaC22H31BF2N4O
Molecular Weight416.33 g/mol
Exact Mass416.26
IUPAC Name3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(CC(C)C)CC3)=[N+]1[B-]2(F)F
InChIInChI=1S/C22H31BF2N4O/c1-16(2)15-26-9-11-27(12-10-26)22(30)8-7-19-5-6-20-14-21-17(3)13-18(4)28(21)23(24,25)29(19)20/h5-6,13-14,16H,7-12,15H2,1-4H3
InChIKeyIACALQBRBXZSBN-UHFFFAOYSA-N
XLogP3.29
TPSA31.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (CID 140720950) is 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCN(CC(C)C)CC3)=[N+]1[B-]2(F)F.
What is the InChIKey of 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The InChIKey is IACALQBRBXZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BF2N4O/c1-16(2)15-26-9-11-27(12-10-26)22(30)8-7-19-5-6-20-14-21-17(3)13-18(4)28(21)23(24,25)29(19)20/h5-6,13-14,16H,7-12,15H2,1-4H3.
What are the key properties of 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 416.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 140720950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).