1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole

C19H12N4 — CID 141165148

IUPAC1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole
SMILESc1ccc2c(c1)ncn2-c1ccc(-c2ccc3cc2N=N3)cc1
InChIInChI=1S/C19H12N4/c1-2-4-19-17(3-1)20-12-23(19)15-8-5-13(6-9-15)16-10-7-14-11-18(16)22-21-14/h1-12H
InChIKeyRYPUGIOVKWJUKP-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.42
Rot. Bonds2

About 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole

1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole (PubChem CID 141165148) has the molecular formula C19H12N4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole
PubChem CID141165148
Molecular FormulaC19H12N4
Molecular Weight296.33 g/mol
Exact Mass296.11
IUPAC Name1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole
SMILESc1ccc2c(c1)ncn2-c1ccc(-c2ccc3cc2N=N3)cc1
InChIInChI=1S/C19H12N4/c1-2-4-19-17(3-1)20-12-23(19)15-8-5-13(6-9-15)16-10-7-14-11-18(16)22-21-14/h1-12H
InChIKeyRYPUGIOVKWJUKP-UHFFFAOYSA-N
XLogP5.42
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole (CID 141165148) is 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole is c1ccc2c(c1)ncn2-c1ccc(-c2ccc3cc2N=N3)cc1.
What is the InChIKey of 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole?
The InChIKey is RYPUGIOVKWJUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4/c1-2-4-19-17(3-1)20-12-23(19)15-8-5-13(6-9-15)16-10-7-14-11-18(16)22-21-14/h1-12H.
What are the key properties of 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole?
1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole has a molecular weight of 296.33 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 141165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).