N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide

C25H29BF2N4O2 — CID 71665720

IUPACN-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCc3ccccc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C25H29BF2N4O2/c1-18-16-19(2)31-23(18)17-22-10-9-21(32(22)26(31,27)28)11-13-25(34)30-15-14-29-24(33)12-8-20-6-4-3-5-7-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyACTAAHZBMHAINS-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.35
Rot. Bonds9

About N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide

N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide (PubChem CID 71665720) has the molecular formula C25H29BF2N4O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide
PubChem CID71665720
Molecular FormulaC25H29BF2N4O2
Molecular Weight466.34 g/mol
Exact Mass466.24
IUPAC NameN-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCc3ccccc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C25H29BF2N4O2/c1-18-16-19(2)31-23(18)17-22-10-9-21(32(22)26(31,27)28)11-13-25(34)30-15-14-29-24(33)12-8-20-6-4-3-5-7-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyACTAAHZBMHAINS-UHFFFAOYSA-N
XLogP3.35
TPSA66.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide (CID 71665720) is N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCc3ccccc3)=[N+]1[B-]2(F)F.
What is the InChIKey of N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide?
The InChIKey is ACTAAHZBMHAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BF2N4O2/c1-18-16-19(2)31-23(18)17-22-10-9-21(32(22)26(31,27)28)11-13-25(34)30-15-14-29-24(33)12-8-20-6-4-3-5-7-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide?
N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide has a molecular weight of 466.34 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[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)propanoylamino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 71665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).