1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea

C34H35FN6O4 — CID 173258090

About 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea (PubChem CID 173258090) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea
• PubChem CID: 173258090
• Molecular Formula: C34H35FN6O4
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.27
• IUPAC Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea
• SMILES: Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(C=NO)c1)N=C2c1ccccc1F
• InChI: InChI=1S/C34H35FN6O4/c1-21-6-4-10-27-30(26-9-2-3-11-28(26)35)38-32(39-34(44)37-25-8-5-7-24(16-25)17-36-45)33(43)41(31(21)27)20-29(42)40-18-22-12-13-23(19-40)15-14-22/h2-11,16-17,22-23,32,45H,12-15,18-20H2,1H3,(H2,37,39,44)/t22?,23?,32-/m0/s1
• InChIKey: GGCINJJFGZTLTR-KHZVSIKASA-N
• XLogP: 4.92
• TPSA: 126.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea (CID 173258090) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea is Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)[C@H](NC(=O)Nc1cccc(C=NO)c1)N=C2c1ccccc1F.

What is the InChIKey of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea?

The InChIKey is GGCINJJFGZTLTR-KHZVSIKASA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-21-6-4-10-27-30(26-9-2-3-11-28(26)35)38-32(39-34(44)37-25-8-5-7-24(16-25)17-36-45)33(43)41(31(21)27)20-29(42)40-18-22-12-13-23(19-40)15-14-22/h2-11,16-17,22-23,32,45H,12-15,18-20H2,1H3,(H2,37,39,44)/t22?,23?,32-/m0/s1.

What are the key properties of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea?

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea has a molecular weight of 610.69 g/mol, XLogP of 4.92, 6 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]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(hydroxyiminomethyl)phenyl]urea is sourced from PubChem (CID 173258090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).