4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile

C21H17N5O2 — CID 18548900

IUPAC4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
SMILESN#Cc1cccc(C2=Nc3cc(N4CCOCC4)c(C#N)cc3NC(=O)C2)c1
InChIInChI=1S/C21H17N5O2/c22-12-14-2-1-3-15(8-14)17-11-21(27)25-18-9-16(13-23)20(10-19(18)24-17)26-4-6-28-7-5-26/h1-3,8-10H,4-7,11H2,(H,25,27)
InChIKeyFNEJMJMDFCTEQZ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.73
Rot. Bonds2

About 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile

4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile (PubChem CID 18548900) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
PubChem CID18548900
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
SMILESN#Cc1cccc(C2=Nc3cc(N4CCOCC4)c(C#N)cc3NC(=O)C2)c1
InChIInChI=1S/C21H17N5O2/c22-12-14-2-1-3-15(8-14)17-11-21(27)25-18-9-16(13-23)20(10-19(18)24-17)26-4-6-28-7-5-26/h1-3,8-10H,4-7,11H2,(H,25,27)
InChIKeyFNEJMJMDFCTEQZ-UHFFFAOYSA-N
XLogP2.73
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18613404
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22448830
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 22224946
3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 71284296
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548872
4-(3-imidazol-1-ylphenyl)-7-(4-oxopiperidin-1-yl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22448634
4-[3-[5-[(dimethylamino)methyl]triazol-1-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548810

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile?
The IUPAC name of 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile (CID 18548900) is 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile is N#Cc1cccc(C2=Nc3cc(N4CCOCC4)c(C#N)cc3NC(=O)C2)c1.
What is the InChIKey of 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile?
The InChIKey is FNEJMJMDFCTEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c22-12-14-2-1-3-15(8-14)17-11-21(27)25-18-9-16(13-23)20(10-19(18)24-17)26-4-6-28-7-5-26/h1-3,8-10H,4-7,11H2,(H,25,27).
What are the key properties of 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile?
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile is sourced from PubChem (CID 18548900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).