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

C20H22N4O — CID 66680593

IUPAC[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCCC1
InChIInChI=1S/C20H22N4O/c25-20(23-9-1-2-10-23)15-6-7-18-17(14-15)21-19-8-11-22(12-13-24(18)19)16-4-3-5-16/h3-7,14H,1-2,8-13H2
InChIKeyKUBFAFLXXDZMTE-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds2

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

[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 66680593) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone
PubChem CID66680593
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCCC1
InChIInChI=1S/C20H22N4O/c25-20(23-9-1-2-10-23)15-6-7-18-17(14-15)21-19-8-11-22(12-13-24(18)19)16-4-3-5-16/h3-7,14H,1-2,8-13H2
InChIKeyKUBFAFLXXDZMTE-UHFFFAOYSA-N
XLogP2.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-morpholin-4-ylmethanone
CID 66680844
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
[4-(4-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)methanone
CID 53299123
(4-fluorophenyl)-(1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-3-yl)methanone
CID 155902277
1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone
CID 177135036
3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680187
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
azetidin-1-yl-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166179148
(2S)-2-oxo-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxylic acid
CID 99989293
3-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
CID 121199751

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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone (CID 66680593) is [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc2c(c1)nc1n2CCN(C2=CC=C2)CC1)N1CCCC1.
What is the InChIKey of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KUBFAFLXXDZMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(23-9-1-2-10-23)15-6-7-18-17(14-15)21-19-8-11-22(12-13-24(18)19)16-4-3-5-16/h3-7,14H,1-2,8-13H2.
What are the key properties of [3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone?
[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 66680593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).