1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C23H19IN4O2 — CID 44572147

IUPAC1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1/i24-2
InChIKeyVLKJKVMACAESPP-MRDSYVANSA-N
MW508.34 g/mol
LogP4.25
Rot. Bonds3

About 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 44572147) has the molecular formula C23H19IN4O2 and a molecular weight of 508.34 g/mol. Its IUPAC name is 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID44572147
Molecular FormulaC23H19IN4O2
Molecular Weight508.34 g/mol
Exact Mass508.06
IUPAC Name1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1/i24-2
InChIKeyVLKJKVMACAESPP-MRDSYVANSA-N
XLogP4.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 44572147) is 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc([125I])c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is VLKJKVMACAESPP-MRDSYVANSA-N. The full InChI is InChI=1S/C23H19IN4O2/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-23(30)25-17-11-7-10-16(24)14-17/h2-14,21H,1H3,(H2,25,27,30)/t21-/m0/s1/i24-2.
What are the key properties of 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 508.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-(125I)iodophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 44572147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).