[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone

C17H28N4O3 — CID 131656052

IUPAC[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
SMILESCN(C)CCOCC1CN(C(=O)C2CCOC2)Cc2nccn2C1
InChIInChI=1S/C17H28N4O3/c1-19(2)6-8-24-12-14-9-20-5-4-18-16(20)11-21(10-14)17(22)15-3-7-23-13-15/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyHQCZBGBQIVJGAH-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.46
Rot. Bonds6

About [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone

[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone (PubChem CID 131656052) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
PubChem CID131656052
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
SMILESCN(C)CCOCC1CN(C(=O)C2CCOC2)Cc2nccn2C1
InChIInChI=1S/C17H28N4O3/c1-19(2)6-8-24-12-14-9-20-5-4-18-16(20)11-21(10-14)17(22)15-3-7-23-13-15/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyHQCZBGBQIVJGAH-UHFFFAOYSA-N
XLogP0.46
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(6R)-6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-[(3R)-oxolan-3-yl]methanone
CID 97389161
N,N-dimethyl-2-[[(6S)-8-[(3S)-oxolan-3-yl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 98817690
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-morpholin-4-ylmethanone
CID 97462385
cyclopropyl-[6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 134069030
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
1-[6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-ethoxyethanone
CID 118739501
N-cyclopentyl-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646561
(4-methylcyclohexyl)-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131681830
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrazin-2-ylmethanone
CID 97462351
2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462312
[(7S)-7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone
CID 97463423
2-ethoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131661278

Frequently Asked Questions

What is the IUPAC name of [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone (CID 131656052) is [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone is CN(C)CCOCC1CN(C(=O)C2CCOC2)Cc2nccn2C1.
What is the InChIKey of [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The InChIKey is HQCZBGBQIVJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-19(2)6-8-24-12-14-9-20-5-4-18-16(20)11-21(10-14)17(22)15-3-7-23-13-15/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
[6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 131656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).