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

C25H20F3N3O — CID 22317987

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

7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317987) has the molecular formula C25H20F3N3O and a molecular weight of 435.45 g/mol. Its IUPAC name is 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 22317987
• Molecular Formula: C25H20F3N3O
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.16
• IUPAC Name: 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: Cc1cc(-c2cccc(C3=Nc4cc(C5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
• InChI: InChI=1S/C25H20F3N3O/c1-14-9-17(7-8-29-14)16-3-2-4-18(10-16)21-13-24(32)31-23-12-20(25(26,27)28)19(15-5-6-15)11-22(23)30-21/h2-4,7-12,15H,5-6,13H2,1H3,(H,31,32)
• InChIKey: MTGXJDZEYALRLW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317987) is 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

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

The canonical SMILES for 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc(-c2cccc(C3=Nc4cc(C5CC5)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1.

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

The InChIKey is MTGXJDZEYALRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O/c1-14-9-17(7-8-29-14)16-3-2-4-18(10-16)21-13-24(32)31-23-12-20(25(26,27)28)19(15-5-6-15)11-22(23)30-21/h2-4,7-12,15H,5-6,13H2,1H3,(H,31,32).

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

7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 435.45 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).