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

C19H17N5O — CID 66680187

IUPAC3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC1=CC(N2CCc3nc4ccc(Oc5cnccn5)cc4n3CC2)=C1
InChIInChI=1S/C19H17N5O/c1-2-14(3-1)23-9-6-18-22-16-5-4-15(12-17(16)24(18)11-10-23)25-19-13-20-7-8-21-19/h1-5,7-8,12-13H,6,9-11H2
InChIKeyVBACZUHCAFBBHM-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.93
Rot. Bonds3

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

3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 66680187) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID66680187
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC1=CC(N2CCc3nc4ccc(Oc5cnccn5)cc4n3CC2)=C1
InChIInChI=1S/C19H17N5O/c1-2-14(3-1)23-9-6-18-22-16-5-4-15(12-17(16)24(18)11-10-23)25-19-13-20-7-8-21-19/h1-5,7-8,12-13H,6,9-11H2
InChIKeyVBACZUHCAFBBHM-UHFFFAOYSA-N
XLogP2.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 66680187) is 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is C1=CC(N2CCc3nc4ccc(Oc5cnccn5)cc4n3CC2)=C1.
What is the InChIKey of 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is VBACZUHCAFBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-2-14(3-1)23-9-6-18-22-16-5-4-15(12-17(16)24(18)11-10-23)25-19-13-20-7-8-21-19/h1-5,7-8,12-13H,6,9-11H2.
What are the key properties of 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 331.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 66680187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).