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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide

C21H27BF2N6O — CID 164679925

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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide
SMILESCCc1cn(CCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)nn1
InChIInChI=1S/C21H27BF2N6O/c1-4-17-14-28(27-26-17)11-5-10-25-21(31)9-8-18-6-7-19-13-20-15(2)12-16(3)29(20)22(23,24)30(18)19/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,31)
InChIKeyDSLHICIJZJUJSI-UHFFFAOYSA-N
MW428.30 g/mol
LogP2.85
Rot. Bonds8

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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide

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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide (PubChem CID 164679925) has the molecular formula C21H27BF2N6O and a molecular weight of 428.30 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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide.

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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide
PubChem CID164679925
Molecular FormulaC21H27BF2N6O
Molecular Weight428.30 g/mol
Exact Mass428.23
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide
SMILESCCc1cn(CCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)nn1
InChIInChI=1S/C21H27BF2N6O/c1-4-17-14-28(27-26-17)11-5-10-25-21(31)9-8-18-6-7-19-13-20-15(2)12-16(3)29(20)22(23,24)30(18)19/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,31)
InChIKeyDSLHICIJZJUJSI-UHFFFAOYSA-N
XLogP2.85
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide?
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide (CID 164679925) 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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide.
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide?
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide is CCc1cn(CCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)nn1.
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide?
The InChIKey is DSLHICIJZJUJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BF2N6O/c1-4-17-14-28(27-26-17)11-5-10-25-21(31)9-8-18-6-7-19-13-20-15(2)12-16(3)29(20)22(23,24)30(18)19/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,31).
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide?
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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide has a molecular weight of 428.30 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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)-N-[3-(4-ethyltriazol-1-yl)propyl]propanamide is sourced from PubChem (CID 164679925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).