4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H15F3IN3O — CID 162594614

About 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 162594614) has the molecular formula C24H15F3IN3O and a molecular weight of 545.30 g/mol. Its IUPAC name is 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 162594614
• Molecular Formula: C24H15F3IN3O
• Molecular Weight: 545.30 g/mol
• Exact Mass: 545.02
• IUPAC Name: 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(C#Cc3cccc(I)n3)c1)=N2
• InChI: InChI=1S/C24H15F3IN3O/c1-14-10-20-21(12-18(14)24(25,26)27)31-23(32)13-19(30-20)16-5-2-4-15(11-16)8-9-17-6-3-7-22(28)29-17/h2-7,10-12H,13H2,1H3,(H,31,32)
• InChIKey: KOIFOCIDQJAUQR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.30
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 162594614) is 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(C#Cc3cccc(I)n3)c1)=N2.

What is the InChIKey of 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is KOIFOCIDQJAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3IN3O/c1-14-10-20-21(12-18(14)24(25,26)27)31-23(32)13-19(30-20)16-5-2-4-15(11-16)8-9-17-6-3-7-22(28)29-17/h2-7,10-12H,13H2,1H3,(H,31,32).

What are the key properties of 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 545.30 g/mol, XLogP of 5.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 162594614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).