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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide

C40H43BF2N8O5S — CID 73354391

IUPAC3-(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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
SMILESO=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C40H43BF2N8O5S/c42-41(43)50-29(9-10-30(50)27-31-11-13-35(51(31)41)36-8-4-26-57-36)12-14-37(52)44-16-22-55-24-25-56-23-21-47-17-19-48(20-18-47)28-38(53)49-34-7-2-1-5-32(34)40(54)46-33-6-3-15-45-39(33)49/h1-11,13,15,26-27H,12,14,16-25,28H2,(H,44,52)(H,46,54)
InChIKeyCZDCMZJBXDHSIG-UHFFFAOYSA-N
MW796.71 g/mol
LogP4.22
Rot. Bonds15

About 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide

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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 73354391) has the molecular formula C40H43BF2N8O5S and a molecular weight of 796.71 g/mol. Its IUPAC name is 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
PubChem CID73354391
Molecular FormulaC40H43BF2N8O5S
Molecular Weight796.71 g/mol
Exact Mass796.31
IUPAC Name3-(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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide
SMILESO=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C40H43BF2N8O5S/c42-41(43)50-29(9-10-30(50)27-31-11-13-35(51(31)41)36-8-4-26-57-36)12-14-37(52)44-16-22-55-24-25-56-23-21-47-17-19-48(20-18-47)28-38(53)49-34-7-2-1-5-32(34)40(54)46-33-6-3-15-45-39(33)49/h1-11,13,15,26-27H,12,14,16-25,28H2,(H,44,52)(H,46,54)
InChIKeyCZDCMZJBXDHSIG-UHFFFAOYSA-N
XLogP4.22
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide (CID 73354391) is 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide is O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3cccs3)C=CC1=C2)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is CZDCMZJBXDHSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BF2N8O5S/c42-41(43)50-29(9-10-30(50)27-31-11-13-35(51(31)41)36-8-4-26-57-36)12-14-37(52)44-16-22-55-24-25-56-23-21-47-17-19-48(20-18-47)28-38(53)49-34-7-2-1-5-32(34)40(54)46-33-6-3-15-45-39(33)49/h1-11,13,15,26-27H,12,14,16-25,28H2,(H,44,52)(H,46,54).
What are the key properties of 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide?
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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 796.71 g/mol, XLogP of 4.22, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 73354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).