1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

C23H19BrN4O2 — CID 10073082

IUPAC1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19BrN4O2/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-23(30)25-17-13-11-16(24)12-14-17/h2-14,21H,1H3,(H2,25,27,30)
InChIKeyJRKSHNSHXXMBFL-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.41
Rot. Bonds3

About 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 10073082) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID10073082
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19BrN4O2/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-23(30)25-17-13-11-16(24)12-14-17/h2-14,21H,1H3,(H2,25,27,30)
InChIKeyJRKSHNSHXXMBFL-UHFFFAOYSA-N
XLogP4.41
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 10073082) is 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is JRKSHNSHXXMBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-23(30)25-17-13-11-16(24)12-14-17/h2-14,21H,1H3,(H2,25,27,30).
What are the key properties of 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 463.34 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 10073082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).