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

C34H36FN5O6S — CID 19081258

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

1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid (PubChem CID 19081258) has the molecular formula C34H36FN5O6S and a molecular weight of 661.76 g/mol. Its IUPAC name is 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid
• PubChem CID: 19081258
• Molecular Formula: C34H36FN5O6S
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.24
• IUPAC Name: 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid
• SMILES: CC(c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1)S(=O)(=O)O
• InChI: InChI=1S/C34H36FN5O6S/c1-21(47(44,45)46)24-7-6-8-25(17-24)36-34(43)38-32-33(42)40(20-30(41)39-18-22-13-14-23(19-39)16-15-22)29-12-5-3-10-27(29)31(37-32)26-9-2-4-11-28(26)35/h2-12,17,21-23,32H,13-16,18-20H2,1H3,(H2,36,38,43)(H,44,45,46)
• InChIKey: PFZARPKEBCHZBP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 148.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid (CID 19081258) is 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid.

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

The canonical SMILES for 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid is CC(c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1)S(=O)(=O)O.

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

The InChIKey is PFZARPKEBCHZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O6S/c1-21(47(44,45)46)24-7-6-8-25(17-24)36-34(43)38-32-33(42)40(20-30(41)39-18-22-13-14-23(19-39)16-15-22)29-12-5-3-10-27(29)31(37-32)26-9-2-4-11-28(26)35/h2-12,17,21-23,32H,13-16,18-20H2,1H3,(H2,36,38,43)(H,44,45,46).

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

1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid has a molecular weight of 661.76 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid is sourced from PubChem (CID 19081258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).