ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate

C27H22N6O3 — CID 71457776

IUPACethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C27H22N6O3/c1-2-36-24(34)16-32-21-13-7-5-11-19(21)28-23(32)15-33-22-14-8-6-12-20(22)29-25-26(33)30-18-10-4-3-9-17(18)27(35)31-25/h3-14H,2,15-16H2,1H3,(H,29,31,35)
InChIKeyGDTZFEZVSUOIMY-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.30
Rot. Bonds5

About ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate

ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate (PubChem CID 71457776) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate
PubChem CID71457776
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Nameethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C27H22N6O3/c1-2-36-24(34)16-32-21-13-7-5-11-19(21)28-23(32)15-33-22-14-8-6-12-20(22)29-25-26(33)30-18-10-4-3-9-17(18)27(35)31-25/h3-14H,2,15-16H2,1H3,(H,29,31,35)
InChIKeyGDTZFEZVSUOIMY-UHFFFAOYSA-N
XLogP4.30
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate 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 ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate (CID 71457776) is ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate?
The InChIKey is GDTZFEZVSUOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-2-36-24(34)16-32-21-13-7-5-11-19(21)28-23(32)15-33-22-14-8-6-12-20(22)29-25-26(33)30-18-10-4-3-9-17(18)27(35)31-25/h3-14H,2,15-16H2,1H3,(H,29,31,35).
What are the key properties of ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate has a molecular weight of 478.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(13-oxo-11H-quinoxalino[2,3-b][1,4]benzodiazepin-6-yl)methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 71457776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).