7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C26H19F3N4O — CID 53324292

About 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53324292) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 53324292
• Molecular Formula: C26H19F3N4O
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.15
• IUPAC Name: 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(-n4cccc4)c3)c1)=N2
• InChI: InChI=1S/C26H19F3N4O/c1-16-11-22-23(14-20(16)26(27,28)29)32-25(34)15-21(31-22)19-6-4-5-17(12-19)18-7-8-30-24(13-18)33-9-2-3-10-33/h2-14H,15H2,1H3,(H,32,34)
• InChIKey: RZTXVFIXUKTLLI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53324292) is 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(-n4cccc4)c3)c1)=N2.

What is the InChIKey of 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is RZTXVFIXUKTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c1-16-11-22-23(14-20(16)26(27,28)29)32-25(34)15-21(31-22)19-6-4-5-17(12-19)18-7-8-30-24(13-18)33-9-2-3-10-33/h2-14H,15H2,1H3,(H,32,34).

What are the key properties of 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 460.46 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53324292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).