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-(2H-tetrazol-5-yl)phenyl]urea

C36H37FN8O3 — CID 70238056

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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 70238056) has the molecular formula C36H37FN8O3 and a molecular weight of 648.74 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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]urea
• PubChem CID: 70238056
• Molecular Formula: C36H37FN8O3
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.30
• 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-(2H-tetrazol-5-yl)phenyl]urea
• SMILES: CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C=C2c1ccccc1F
• InChI: InChI=1S/C36H37FN8O3/c1-2-24-7-6-11-28-29(27-10-3-4-12-30(27)37)18-31(39-36(48)38-26-9-5-8-25(17-26)34-40-42-43-41-34)35(47)45(33(24)28)21-32(46)44-19-22-13-14-23(20-44)16-15-22/h3-12,17-18,22-23,31H,2,13-16,19-21H2,1H3,(H2,38,39,48)(H,40,41,42,43)/t22?,23?,31-/m1/s1
• InChIKey: BTWMDXUQNGCALM-PDNQPUDYSA-N
• XLogP: 5.19
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]urea (CID 70238056) 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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]urea is CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)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-(2H-tetrazol-5-yl)phenyl]urea?

The InChIKey is BTWMDXUQNGCALM-PDNQPUDYSA-N. The full InChI is InChI=1S/C36H37FN8O3/c1-2-24-7-6-11-28-29(27-10-3-4-12-30(27)37)18-31(39-36(48)38-26-9-5-8-25(17-26)34-40-42-43-41-34)35(47)45(33(24)28)21-32(46)44-19-22-13-14-23(20-44)16-15-22/h3-12,17-18,22-23,31H,2,13-16,19-21H2,1H3,(H2,38,39,48)(H,40,41,42,43)/t22?,23?,31-/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-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 648.74 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 70238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).