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

C21H14N4O3 — CID 18548800

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

1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid (PubChem CID 18548800) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
• PubChem CID: 18548800
• Molecular Formula: C21H14N4O3
• Molecular Weight: 370.37 g/mol
• Exact Mass: 370.11
• IUPAC Name: 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
• SMILES: N#Cc1cccc(C2=Nc3ccc(-n4cccc4C(=O)O)cc3NC(=O)C2)c1
• InChI: InChI=1S/C21H14N4O3/c22-12-13-3-1-4-14(9-13)17-11-20(26)24-18-10-15(6-7-16(18)23-17)25-8-2-5-19(25)21(27)28/h1-10H,11H2,(H,24,26)(H,27,28)
• InChIKey: GXOOLKNYKNXEJN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.37
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid (CID 18548800) is 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid is N#Cc1cccc(C2=Nc3ccc(-n4cccc4C(=O)O)cc3NC(=O)C2)c1.

What is the InChIKey of 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid?

The InChIKey is GXOOLKNYKNXEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3/c22-12-13-3-1-4-14(9-13)17-11-20(26)24-18-10-15(6-7-16(18)23-17)25-8-2-5-19(25)21(27)28/h1-10H,11H2,(H,24,26)(H,27,28).

What are the key properties of 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid?

1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 18548800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).