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

C34H34FN5O4 — CID 19081286

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

1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 19081286) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 19081286
• Molecular Formula: C34H34FN5O4
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.26
• IUPAC Name: 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: CC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
• InChI: InChI=1S/C34H34FN5O4/c1-21(41)24-7-6-8-25(17-24)36-34(44)38-32-33(43)40(20-30(42)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/h2-12,17,22-23,32H,13-16,18-20H2,1H3,(H2,36,38,44)
• InChIKey: LGFAOVCBBWYMFS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (CID 19081286) is 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.

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

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

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

The InChIKey is LGFAOVCBBWYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-21(41)24-7-6-8-25(17-24)36-34(44)38-32-33(43)40(20-30(42)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/h2-12,17,22-23,32H,13-16,18-20H2,1H3,(H2,36,38,44).

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

1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 595.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 19081286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).