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

C23H18BrClN4O2 — CID 75176532

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=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
InChIKeySYXAKHKISGYFKC-OAQYLSRUSA-N
MW497.78 g/mol
LogP5.06
Rot. Bonds3

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 Name1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID75176532
Molecular FormulaC23H18BrClN4O2
Molecular Weight497.78 g/mol
Exact Mass496.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=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
InChIKeySYXAKHKISGYFKC-OAQYLSRUSA-N
XLogP5.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).