8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline

C19H13IN6O — CID 175960058

IUPAC8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cn[nH]c5)nc4c3I)cc2[nH]1
InChIInChI=1S/C19H13IN6O/c1-10-24-13-3-2-12(6-15(13)25-10)27-17-5-4-14-19(18(17)20)26-16(9-21-14)11-7-22-23-8-11/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyGPEZNMGZYFGJDR-UHFFFAOYSA-N
MW468.26 g/mol
LogP4.60
Rot. Bonds3

About 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline

8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline (PubChem CID 175960058) has the molecular formula C19H13IN6O and a molecular weight of 468.26 g/mol. Its IUPAC name is 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline.

Molecular Properties

Compound Name8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline
PubChem CID175960058
Molecular FormulaC19H13IN6O
Molecular Weight468.26 g/mol
Exact Mass468.02
IUPAC Name8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cn[nH]c5)nc4c3I)cc2[nH]1
InChIInChI=1S/C19H13IN6O/c1-10-24-13-3-2-12(6-15(13)25-10)27-17-5-4-14-19(18(17)20)26-16(9-21-14)11-7-22-23-8-11/h2-9H,1H3,(H,22,23)(H,24,25)
InChIKeyGPEZNMGZYFGJDR-UHFFFAOYSA-N
XLogP4.60
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline?
The IUPAC name of 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline (CID 175960058) is 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline.
What is the SMILES notation for 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline?
The canonical SMILES for 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cn[nH]c5)nc4c3I)cc2[nH]1.
What is the InChIKey of 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline?
The InChIKey is GPEZNMGZYFGJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN6O/c1-10-24-13-3-2-12(6-15(13)25-10)27-17-5-4-14-19(18(17)20)26-16(9-21-14)11-7-22-23-8-11/h2-9H,1H3,(H,22,23)(H,24,25).
What are the key properties of 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline?
8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline has a molecular weight of 468.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-(1H-pyrazol-4-yl)quinoxaline is sourced from PubChem (CID 175960058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).