1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C23H18BrClN4O2 — CID 75176532

About 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 75176532) has the molecular formula C23H18BrClN4O2 and a molecular weight of 497.78 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 75176532
• Molecular Formula: C23H18BrClN4O2
• Molecular Weight: 497.78 g/mol
• Exact Mass: 496.03
• IUPAC Name: 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C23H18BrClN4O2/c1-29-19-10-6-5-9-16(19)20(14-7-3-2-4-8-14)27-21(22(29)30)28-23(31)26-18-12-11-15(24)13-17(18)25/h2-13,21H,1H3,(H2,26,28,31)/t21-/m1/s1
• InChIKey: SYXAKHKISGYFKC-OAQYLSRUSA-N
• XLogP: 5.06
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.78
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 75176532) is 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The InChIKey is SYXAKHKISGYFKC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18BrClN4O2/c1-29-19-10-6-5-9-16(19)20(14-7-3-2-4-8-14)27-21(22(29)30)28-23(31)26-18-12-11-15(24)13-17(18)25/h2-13,21H,1H3,(H2,26,28,31)/t21-/m1/s1.

What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 497.78 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 75176532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).