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

C24H21BrN4O2 — CID 97303536

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

1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 97303536) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 97303536
• Molecular Formula: C24H21BrN4O2
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.08
• IUPAC Name: 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: Cc1cc(Br)ccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C24H21BrN4O2/c1-15-14-17(25)12-13-19(15)26-24(31)28-22-23(30)29(2)20-11-7-6-10-18(20)21(27-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,28,31)/t22-/m1/s1
• InChIKey: ZNCBZIKVLDGARD-JOCHJYFZSA-N
• XLogP: 4.72
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 97303536) is 1-(4-bromo-2-methylphenyl)-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-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1cc(Br)ccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

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

The InChIKey is ZNCBZIKVLDGARD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-15-14-17(25)12-13-19(15)26-24(31)28-22-23(30)29(2)20-11-7-6-10-18(20)21(27-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,28,31)/t22-/m1/s1.

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

1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 477.36 g/mol, XLogP of 4.72, 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-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 97303536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).