3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C20H18N4 — CID 66681260

IUPAC3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC1=CC(N2CCc3nc4ccc(-c5ccccn5)cc4n3CC2)=C1
InChIInChI=1S/C20H18N4/c1-2-10-21-17(6-1)15-7-8-18-19(14-15)24-13-12-23(16-4-3-5-16)11-9-20(24)22-18/h1-8,10,14H,9,11-13H2
InChIKeyWODWAKUBXAAMGH-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.41
Rot. Bonds2

About 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 66681260) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID66681260
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC1=CC(N2CCc3nc4ccc(-c5ccccn5)cc4n3CC2)=C1
InChIInChI=1S/C20H18N4/c1-2-10-21-17(6-1)15-7-8-18-19(14-15)24-13-12-23(16-4-3-5-16)11-9-20(24)22-18/h1-8,10,14H,9,11-13H2
InChIKeyWODWAKUBXAAMGH-UHFFFAOYSA-N
XLogP3.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680187
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
8-fluoro-8-methyl-3-pyridin-2-yl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112053
1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 71112249
14-pyridin-2-yl-5-oxa-1,11-diazatetracyclo[8.8.0.03,7.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 71112073
2-(1-methyl-6-pyridin-2-ylbenzimidazol-2-yl)-6-pyridin-2-yl-9-(3-pyridin-2-ylphenyl)carbazole
CID 153285580
13,13-difluoro-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 71112349
2-[7-[5-(2,3-dihydropyridin-6-yl)-2-pyridinyl]triphenylen-2-yl]-5-pyridin-2-ylpyridine
CID 130312567
3-phenyl-7-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 133327608
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbaldehyde
CID 82405915

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 66681260) is 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is C1=CC(N2CCc3nc4ccc(-c5ccccn5)cc4n3CC2)=C1.
What is the InChIKey of 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is WODWAKUBXAAMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-2-10-21-17(6-1)15-7-8-18-19(14-15)24-13-12-23(16-4-3-5-16)11-9-20(24)22-18/h1-8,10,14H,9,11-13H2.
What are the key properties of 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 314.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 66681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).