5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide

C42H46BF2N9O4S — CID 162663507

IUPAC5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide
SMILESO=C(CCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1
InChIInChI=1S/C42H46BF2N9O4S/c44-43(45)53-30(13-14-31(53)28-32-15-17-36(54(32)43)37-11-6-27-59-37)16-18-39(56)46-19-4-3-12-38(55)47-21-7-22-50-23-25-51(26-24-50)29-40(57)52-35-10-2-1-9-34(35)49-42(58)33-8-5-20-48-41(33)52/h1-2,5-6,8-11,13-15,17,20,27-28H,3-4,7,12,16,18-19,21-26,29H2,(H,46,56)(H,47,55)(H,49,58)
InChIKeyPHAYJDLLMUPSBC-UHFFFAOYSA-N
MW821.76 g/mol
LogP4.87
Rot. Bonds15

About 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide

5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide (PubChem CID 162663507) has the molecular formula C42H46BF2N9O4S and a molecular weight of 821.76 g/mol. Its IUPAC name is 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide
PubChem CID162663507
Molecular FormulaC42H46BF2N9O4S
Molecular Weight821.76 g/mol
Exact Mass821.35
IUPAC Name5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide
SMILESO=C(CCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1
InChIInChI=1S/C42H46BF2N9O4S/c44-43(45)53-30(13-14-31(53)28-32-15-17-36(54(32)43)37-11-6-27-59-37)16-18-39(56)46-19-4-3-12-38(55)47-21-7-22-50-23-25-51(26-24-50)29-40(57)52-35-10-2-1-9-34(35)49-42(58)33-8-5-20-48-41(33)52/h1-2,5-6,8-11,13-15,17,20,27-28H,3-4,7,12,16,18-19,21-26,29H2,(H,46,56)(H,47,55)(H,49,58)
InChIKeyPHAYJDLLMUPSBC-UHFFFAOYSA-N
XLogP4.87
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.76
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide 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 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide?
The IUPAC name of 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide (CID 162663507) is 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide.
What is the SMILES notation for 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide?
The canonical SMILES for 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide is O=C(CCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1.
What is the InChIKey of 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide?
The InChIKey is PHAYJDLLMUPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46BF2N9O4S/c44-43(45)53-30(13-14-31(53)28-32-15-17-36(54(32)43)37-11-6-27-59-37)16-18-39(56)46-19-4-3-12-38(55)47-21-7-22-50-23-25-51(26-24-50)29-40(57)52-35-10-2-1-9-34(35)49-42(58)33-8-5-20-48-41(33)52/h1-2,5-6,8-11,13-15,17,20,27-28H,3-4,7,12,16,18-19,21-26,29H2,(H,46,56)(H,47,55)(H,49,58).
What are the key properties of 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide?
5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide has a molecular weight of 821.76 g/mol, XLogP of 4.87, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-N-[3-[4-[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]piperazin-1-yl]propyl]pentanamide is sourced from PubChem (CID 162663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).