3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C33H32FN5O5 — CID 67687986

About 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 67687986) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• PubChem CID: 67687986
• Molecular Formula: C33H32FN5O5
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.24
• IUPAC Name: 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• SMILES: O=C(Nc1cccc(C(=O)O)c1)N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
• InChI: InChI=1S/C33H32FN5O5/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)31(41)30(36-29)37-33(44)35-23-7-5-6-22(16-23)32(42)43/h1-11,16,20-21,30H,12-15,17-19H2,(H,42,43)(H2,35,37,44)/t20?,21?,30-/m0/s1
• InChIKey: POXSJCPLXOKWHO-JJEALCEASA-N
• XLogP: 4.50
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 67687986) is 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

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

The canonical SMILES for 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.

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

The InChIKey is POXSJCPLXOKWHO-JJEALCEASA-N. The full InChI is InChI=1S/C33H32FN5O5/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)31(41)30(36-29)37-33(44)35-23-7-5-6-22(16-23)32(42)43/h1-11,16,20-21,30H,12-15,17-19H2,(H,42,43)(H2,35,37,44)/t20?,21?,30-/m0/s1.

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

3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 597.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67687986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).