3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile

C26H21N3O2 — CID 170439312

IUPAC3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile
SMILESCCCCC#Cc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(C#N)c1
InChIInChI=1S/C26H21N3O2/c1-2-3-4-5-10-19-15-23-26(22-13-7-6-12-21(19)22)28-24(30)16-25(31)29(23)20-11-8-9-18(14-20)17-27/h6-9,11-15H,2-4,16H2,1H3,(H,28,30)
InChIKeyYHBHYUIVKJUBME-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.26
Rot. Bonds3

About 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile

3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile (PubChem CID 170439312) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile
PubChem CID170439312
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile
SMILESCCCCC#Cc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(C#N)c1
InChIInChI=1S/C26H21N3O2/c1-2-3-4-5-10-19-15-23-26(22-13-7-6-12-21(19)22)28-24(30)16-25(31)29(23)20-11-8-9-18(14-20)17-27/h6-9,11-15H,2-4,16H2,1H3,(H,28,30)
InChIKeyYHBHYUIVKJUBME-UHFFFAOYSA-N
XLogP5.26
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
3-hex-1-ynylbenzonitrile
CID 86099197
1-hex-1-ynylnaphthalene
CID 11769709
5-(3-methyl-1,2-benzoxazol-6-yl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 56643939
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
N'-hydroxy-3-(10-methyl-2,4-dioxo-1H-benzo[i][1,5]benzodiazepin-5-yl)benzenecarboximidamide
CID 174156657
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
CID 4224794
5-(4-pyrrolidin-2-ylphenyl)-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 46872033
2-hex-1-ynylpyridine-3-carbonitrile
CID 14090389
3-[2,5-dioxo-3-(1-phenylpropyl)imidazolidin-1-yl]benzonitrile
CID 102563120
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822

Frequently Asked Questions

What is the IUPAC name of 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile?
The IUPAC name of 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile (CID 170439312) is 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile?
The canonical SMILES for 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile is CCCCC#Cc1cc2c(c3ccccc13)NC(=O)CC(=O)N2c1cccc(C#N)c1.
What is the InChIKey of 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile?
The InChIKey is YHBHYUIVKJUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-2-3-4-5-10-19-15-23-26(22-13-7-6-12-21(19)22)28-24(30)16-25(31)29(23)20-11-8-9-18(14-20)17-27/h6-9,11-15H,2-4,16H2,1H3,(H,28,30).
What are the key properties of 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile?
3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile has a molecular weight of 407.47 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hex-1-ynyl-2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)benzonitrile is sourced from PubChem (CID 170439312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).