1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea

C36H39FN4O3 — CID 70126468

About 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 70126468) has the molecular formula C36H39FN4O3 and a molecular weight of 594.73 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 70126468
• Molecular Formula: C36H39FN4O3
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(C)c1)C=C2c1ccccc1F
• InChI: InChI=1S/C36H39FN4O3/c1-3-26-9-7-12-29-30(28-11-4-5-13-31(28)37)19-32(39-36(44)38-27-10-6-8-23(2)18-27)35(43)41(34(26)29)22-33(42)40-20-24-14-15-25(21-40)17-16-24/h4-13,18-19,24-25,32H,3,14-17,20-22H2,1-2H3,(H2,38,39,44)/t24?,25?,32-/m1/s1
• InChIKey: CESDMJUCUVGUSM-MKEJWXONSA-N
• XLogP: 6.31
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea (CID 70126468) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea is CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(C)c1)C=C2c1ccccc1F.

What is the InChIKey of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is CESDMJUCUVGUSM-MKEJWXONSA-N. The full InChI is InChI=1S/C36H39FN4O3/c1-3-26-9-7-12-29-30(28-11-4-5-13-31(28)37)19-32(39-36(44)38-27-10-6-8-23(2)18-27)35(43)41(34(26)29)22-33(42)40-20-24-14-15-25(21-40)17-16-24/h4-13,18-19,24-25,32H,3,14-17,20-22H2,1-2H3,(H2,38,39,44)/t24?,25?,32-/m1/s1.

What are the key properties of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea?

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 594.73 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1-benzazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70126468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).