3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile

C19H15N3O — CID 22224946

IUPAC3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C4CC4)cc3NC(=O)C2)c1
InChIInChI=1S/C19H15N3O/c20-11-12-2-1-3-15(8-12)17-10-19(23)22-18-9-14(13-4-5-13)6-7-16(18)21-17/h1-3,6-9,13H,4-5,10H2,(H,22,23)
InChIKeyBZRNADZKTZOQTP-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.90
Rot. Bonds2

About 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile

3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile (PubChem CID 22224946) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
PubChem CID22224946
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C4CC4)cc3NC(=O)C2)c1
InChIInChI=1S/C19H15N3O/c20-11-12-2-1-3-15(8-12)17-10-19(23)22-18-9-14(13-4-5-13)6-7-16(18)21-17/h1-3,6-9,13H,4-5,10H2,(H,22,23)
InChIKeyBZRNADZKTZOQTP-UHFFFAOYSA-N
XLogP3.90
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 71284296
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18613404
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22448830
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317987
8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317537
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818

Frequently Asked Questions

What is the IUPAC name of 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The IUPAC name of 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile (CID 22224946) is 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile.
What is the SMILES notation for 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The canonical SMILES for 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile is N#Cc1cccc(C2=Nc3ccc(C4CC4)cc3NC(=O)C2)c1.
What is the InChIKey of 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
The InChIKey is BZRNADZKTZOQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c20-11-12-2-1-3-15(8-12)17-10-19(23)22-18-9-14(13-4-5-13)6-7-16(18)21-17/h1-3,6-9,13H,4-5,10H2,(H,22,23).
What are the key properties of 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile?
3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile has a molecular weight of 301.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile is sourced from PubChem (CID 22224946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).