3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C25H24N4O2 — CID 18548842

About 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 18548842) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
• PubChem CID: 18548842
• Molecular Formula: C25H24N4O2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.19
• IUPAC Name: 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
• SMILES: COc1cc2c(cc1-n1cccc1C(C)(C)C)NC(=O)CC(c1cccc(C#N)c1)=N2
• InChI: InChI=1S/C25H24N4O2/c1-25(2,3)23-9-6-10-29(23)21-12-19-20(13-22(21)31-4)27-18(14-24(30)28-19)17-8-5-7-16(11-17)15-26/h5-13H,14H2,1-4H3,(H,28,30)
• InChIKey: GKNOKZUSPOGUGF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 79.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The IUPAC name of 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 18548842) is 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

What is the SMILES notation for 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The canonical SMILES for 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is COc1cc2c(cc1-n1cccc1C(C)(C)C)NC(=O)CC(c1cccc(C#N)c1)=N2.

What is the InChIKey of 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The InChIKey is GKNOKZUSPOGUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-25(2,3)23-9-6-10-29(23)21-12-19-20(13-22(21)31-4)27-18(14-24(30)28-19)17-8-5-7-16(11-17)15-26/h5-13H,14H2,1-4H3,(H,28,30).

What are the key properties of 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 412.49 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 18548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).