3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile

C17H20N4O — CID 118739508

IUPAC3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
SMILESCOCC1CN(Cc2cccc(C#N)c2)Cc2nccn2C1
InChIInChI=1S/C17H20N4O/c1-22-13-16-10-20(12-17-19-5-6-21(17)11-16)9-15-4-2-3-14(7-15)8-18/h2-7,16H,9-13H2,1H3
InChIKeyXCQNRJIIISLLCP-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.03
Rot. Bonds4

About 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile

3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile (PubChem CID 118739508) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
PubChem CID118739508
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
SMILESCOCC1CN(Cc2cccc(C#N)c2)Cc2nccn2C1
InChIInChI=1S/C17H20N4O/c1-22-13-16-10-20(12-17-19-5-6-21(17)11-16)9-15-4-2-3-14(7-15)8-18/h2-7,16H,9-13H2,1H3
InChIKeyXCQNRJIIISLLCP-UHFFFAOYSA-N
XLogP2.03
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
CID 97462652
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
(6S)-6-(methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381728
6-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131642436
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437
1-[[3-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole
CID 99937518
2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
(6S)-8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381815

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile (CID 118739508) is 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile is COCC1CN(Cc2cccc(C#N)c2)Cc2nccn2C1.
What is the InChIKey of 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The InChIKey is XCQNRJIIISLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-22-13-16-10-20(12-17-19-5-6-21(17)11-16)9-15-4-2-3-14(7-15)8-18/h2-7,16H,9-13H2,1H3.
What are the key properties of 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 118739508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).