6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one

C26H20N6O — CID 71452463

IUPAC6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one
SMILESC=CCn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C26H20N6O/c1-2-15-31-21-13-7-5-11-19(21)27-23(31)16-32-22-14-8-6-12-20(22)28-24-25(32)29-18-10-4-3-9-17(18)26(33)30-24/h2-14H,1,15-16H2,(H,28,30,33)
InChIKeyUZAYWCIBUBUIMD-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.92
Rot. Bonds4

About 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one

6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one (PubChem CID 71452463) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one.

Molecular Properties

Compound Name6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one
PubChem CID71452463
Molecular FormulaC26H20N6O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one
SMILESC=CCn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21
InChIInChI=1S/C26H20N6O/c1-2-15-31-21-13-7-5-11-19(21)27-23(31)16-32-22-14-8-6-12-20(22)28-24-25(32)29-18-10-4-3-9-17(18)26(33)30-24/h2-14H,1,15-16H2,(H,28,30,33)
InChIKeyUZAYWCIBUBUIMD-UHFFFAOYSA-N
XLogP4.92
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one?
The IUPAC name of 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one (CID 71452463) is 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one.
What is the SMILES notation for 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one?
The canonical SMILES for 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one is C=CCn1c(CN2c3ccccc3Nc3nc(=O)c4ccccc4nc32)nc2ccccc21.
What is the InChIKey of 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one?
The InChIKey is UZAYWCIBUBUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-2-15-31-21-13-7-5-11-19(21)27-23(31)16-32-22-14-8-6-12-20(22)28-24-25(32)29-18-10-4-3-9-17(18)26(33)30-24/h2-14H,1,15-16H2,(H,28,30,33).
What are the key properties of 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one?
6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one has a molecular weight of 432.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-11H-quinoxalino[2,3-b][1,4]benzodiazepin-13-one is sourced from PubChem (CID 71452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).