3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile

C18H21N5O — CID 97390176

IUPAC3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C18H21N5O/c1-21(2)13-16-12-20-17-6-7-22(8-9-23(16)17)18(24)15-5-3-4-14(10-15)11-19/h3-5,10,12H,6-9,13H2,1-2H3
InChIKeyFZTQYPLNVFMUEE-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.51
Rot. Bonds3

About 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile

3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile (PubChem CID 97390176) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile
PubChem CID97390176
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C18H21N5O/c1-21(2)13-16-12-20-17-6-7-22(8-9-23(16)17)18(24)15-5-3-4-14(10-15)11-19/h3-5,10,12H,6-9,13H2,1-2H3
InChIKeyFZTQYPLNVFMUEE-UHFFFAOYSA-N
XLogP1.51
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile with MolForge

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Related Compounds

(3-chlorophenyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 155876586
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
CID 97466939
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile (CID 97390176) is 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile is CN(C)Cc1cnc2n1CCN(C(=O)c1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile?
The InChIKey is FZTQYPLNVFMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-21(2)13-16-12-20-17-6-7-22(8-9-23(16)17)18(24)15-5-3-4-14(10-15)11-19/h3-5,10,12H,6-9,13H2,1-2H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile?
3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile is sourced from PubChem (CID 97390176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).