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

C18H23N5 — CID 97462652

IUPAC3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
SMILESCN(C)C[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1
InChIInChI=1S/C18H23N5/c1-21(2)10-17-12-22(14-18-20-6-7-23(18)13-17)11-16-5-3-4-15(8-16)9-19/h3-8,17H,10-14H2,1-2H3/t17-/m1/s1
InChIKeyVZVDQYLEKKBZMP-QGZVFWFLSA-N
MW309.42 g/mol
LogP1.95
Rot. Bonds4

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

3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile (PubChem CID 97462652) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
PubChem CID97462652
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
SMILESCN(C)C[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1
InChIInChI=1S/C18H23N5/c1-21(2)10-17-12-22(14-18-20-6-7-23(18)13-17)11-16-5-3-4-15(8-16)9-19/h3-8,17H,10-14H2,1-2H3/t17-/m1/s1
InChIKeyVZVDQYLEKKBZMP-QGZVFWFLSA-N
XLogP1.95
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
CID 118739508
1-[(6S)-8-(furan-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]-N,N-dimethylmethanamine
CID 97381822
6-(ethoxymethyl)-8-[(3-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 155876668
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437
7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 55134729
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 95301302
6-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131642436
(6S)-6-(methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381728
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-ethyl-N-[[(6S)-8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 97462723

Frequently Asked Questions

What is the IUPAC name of 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile (CID 97462652) is 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile is CN(C)C[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1.
What is the InChIKey of 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
The InChIKey is VZVDQYLEKKBZMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N5/c1-21(2)10-17-12-22(14-18-20-6-7-23(18)13-17)11-16-5-3-4-15(8-16)9-19/h3-8,17H,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile?
3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R)-6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 97462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).