N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide

C27H26FN3O2 — CID 122174985

About N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide

N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 122174985) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
• PubChem CID: 122174985
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
• SMILES: CC(C)CC1N=C(c2ccccc2)c2ccccc2N(CC(=O)Nc2cccc(F)c2)C1=O
• InChI: InChI=1S/C27H26FN3O2/c1-18(2)15-23-27(33)31(17-25(32)29-21-12-8-11-20(28)16-21)24-14-7-6-13-22(24)26(30-23)19-9-4-3-5-10-19/h3-14,16,18,23H,15,17H2,1-2H3,(H,29,32)
• InChIKey: FIZFFQMIGVKFQD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (CID 122174985) is N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is CC(C)CC1N=C(c2ccccc2)c2ccccc2N(CC(=O)Nc2cccc(F)c2)C1=O.

What is the InChIKey of N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The InChIKey is FIZFFQMIGVKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18(2)15-23-27(33)31(17-25(32)29-21-12-8-11-20(28)16-21)24-14-7-6-13-22(24)26(30-23)19-9-4-3-5-10-19/h3-14,16,18,23H,15,17H2,1-2H3,(H,29,32).

What are the key properties of N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 443.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 122174985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).