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

C24H21BrN4O2 — CID 75176474

IUPAC1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1Br
InChIInChI=1S/C24H21BrN4O2/c1-15-14-17(12-13-19(15)25)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
InChIKeyYYECNSNSBQNOTF-JOCHJYFZSA-N
MW477.36 g/mol
LogP4.72
Rot. Bonds3

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

1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 75176474) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID75176474
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1Br
InChIInChI=1S/C24H21BrN4O2/c1-15-14-17(12-13-19(15)25)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
InChIKeyYYECNSNSBQNOTF-JOCHJYFZSA-N
XLogP4.72
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 75176474) is 1-(4-bromo-3-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-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is YYECNSNSBQNOTF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-15-14-17(12-13-19(15)25)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-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(4-bromo-3-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-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 75176474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).