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

C33H30FN5O3 — CID 67762582

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

N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide (PubChem CID 67762582) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide
• PubChem CID: 67762582
• Molecular Formula: C33H30FN5O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide
• SMILES: N#Cc1cccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
• InChI: InChI=1S/C33H30FN5O3/c34-27-10-3-1-8-25(27)30-26-9-2-4-11-28(26)39(20-29(40)38-18-21-12-13-22(19-38)15-14-21)33(42)31(36-30)37-32(41)24-7-5-6-23(16-24)17-35/h1-11,16,21-22,31H,12-15,18-20H2,(H,37,41)
• InChIKey: KTYJZNYYBSIKTD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide (CID 67762582) is N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide.

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

The canonical SMILES for N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1.

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

The InChIKey is KTYJZNYYBSIKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3/c34-27-10-3-1-8-25(27)30-26-9-2-4-11-28(26)39(20-29(40)38-18-21-12-13-22(19-38)15-14-21)33(42)31(36-30)37-32(41)24-7-5-6-23(16-24)17-35/h1-11,16,21-22,31H,12-15,18-20H2,(H,37,41).

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

N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide has a molecular weight of 563.63 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide is sourced from PubChem (CID 67762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).