3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid

C23H15N3O3 — CID 71284212

IUPAC3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
SMILESN#Cc1cccc(C2=Nc3ccc(-c4cccc(C(=O)O)c4)cc3NC(=O)C2)c1
InChIInChI=1S/C23H15N3O3/c24-13-14-3-1-5-17(9-14)20-12-22(27)26-21-11-16(7-8-19(21)25-20)15-4-2-6-18(10-15)23(28)29/h1-11H,12H2,(H,26,27)(H,28,29)
InChIKeyCUIGHJJNLDKQIO-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.39
Rot. Bonds3

About 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid

3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid (PubChem CID 71284212) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
PubChem CID71284212
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
SMILESN#Cc1cccc(C2=Nc3ccc(-c4cccc(C(=O)O)c4)cc3NC(=O)C2)c1
InChIInChI=1S/C23H15N3O3/c24-13-14-3-1-5-17(9-14)20-12-22(27)26-21-11-16(7-8-19(21)25-20)15-4-2-6-18(10-15)23(28)29/h1-11H,12H2,(H,26,27)(H,28,29)
InChIKeyCUIGHJJNLDKQIO-UHFFFAOYSA-N
XLogP4.39
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
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
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18613404
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
2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22224886
4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224730
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid?
The IUPAC name of 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid (CID 71284212) is 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid?
The canonical SMILES for 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid is N#Cc1cccc(C2=Nc3ccc(-c4cccc(C(=O)O)c4)cc3NC(=O)C2)c1.
What is the InChIKey of 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid?
The InChIKey is CUIGHJJNLDKQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3/c24-13-14-3-1-5-17(9-14)20-12-22(27)26-21-11-16(7-8-19(21)25-20)15-4-2-6-18(10-15)23(28)29/h1-11H,12H2,(H,26,27)(H,28,29).
What are the key properties of 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid?
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid has a molecular weight of 381.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid is sourced from PubChem (CID 71284212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).