4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid

C21H14FN3O3 — CID 22224976

IUPAC4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccnc(C(=O)O)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C21H14FN3O3/c22-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(10-14)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyJFVGTZJOXFZDQS-UHFFFAOYSA-N
MW375.36 g/mol
LogP4.05
Rot. Bonds3

About 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid

4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid (PubChem CID 22224976) has the molecular formula C21H14FN3O3 and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid
PubChem CID22224976
Molecular FormulaC21H14FN3O3
Molecular Weight375.36 g/mol
Exact Mass375.10
IUPAC Name4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccnc(C(=O)O)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C21H14FN3O3/c22-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(10-14)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyJFVGTZJOXFZDQS-UHFFFAOYSA-N
XLogP4.05
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid (CID 22224976) is 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid is O=C1CC(c2ccnc(C(=O)O)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is JFVGTZJOXFZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3/c22-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(10-14)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28).
What are the key properties of 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid?
4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 375.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 22224976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).