[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone

C20H22N4O2 — CID 66680844

IUPAC[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCOCC1
InChIInChI=1S/C20H22N4O2/c25-20(23-10-12-26-13-11-23)15-4-5-18-17(14-15)21-19-6-7-22(8-9-24(18)19)16-2-1-3-16/h1-5,14H,6-13H2
InChIKeyJIEFPLCOMPGKKJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.82
Rot. Bonds2

About [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone

[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone (PubChem CID 66680844) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone
PubChem CID66680844
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCOCC1
InChIInChI=1S/C20H22N4O2/c25-20(23-10-12-26-13-11-23)15-4-5-18-17(14-15)21-19-6-7-22(8-9-24(18)19)16-2-1-3-16/h1-5,14H,6-13H2
InChIKeyJIEFPLCOMPGKKJ-UHFFFAOYSA-N
XLogP1.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone (CID 66680844) is [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCOCC1.
What is the InChIKey of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone?
The InChIKey is JIEFPLCOMPGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(23-10-12-26-13-11-23)15-4-5-18-17(14-15)21-19-6-7-22(8-9-24(18)19)16-2-1-3-16/h1-5,14H,6-13H2.
What are the key properties of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone?
[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone has a molecular weight of 350.42 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66680844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).