N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide

C30H31FN6O3 — CID 54285281

About N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide

N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide (PubChem CID 54285281) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide
• PubChem CID: 54285281
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide
• SMILES: Cc1cccc2c1N(CC(=O)C13CCC(CC1)CNC3)C(=O)C(NC(=O)c1ncc[nH]1)N=C2c1ccccc1F
• InChI: InChI=1S/C30H31FN6O3/c1-18-5-4-7-21-24(20-6-2-3-8-22(20)31)35-27(36-28(39)26-33-13-14-34-26)29(40)37(25(18)21)16-23(38)30-11-9-19(10-12-30)15-32-17-30/h2-8,13-14,19,27,32H,9-12,15-17H2,1H3,(H,33,34)(H,36,39)
• InChIKey: RTQQXTYJKYCZIV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 119.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide (CID 54285281) is N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide is Cc1cccc2c1N(CC(=O)C13CCC(CC1)CNC3)C(=O)C(NC(=O)c1ncc[nH]1)N=C2c1ccccc1F.

What is the InChIKey of N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide?

The InChIKey is RTQQXTYJKYCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-18-5-4-7-21-24(20-6-2-3-8-22(20)31)35-27(36-28(39)26-33-13-14-34-26)29(40)37(25(18)21)16-23(38)30-11-9-19(10-12-30)15-32-17-30/h2-8,13-14,19,27,32H,9-12,15-17H2,1H3,(H,33,34)(H,36,39).

What are the key properties of N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide?

N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 54285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).