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

C23H19ClN4O2 — CID 10319892

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19ClN4O2/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)/t21-/m0/s1
InChIKeyNKXJTSZBOBZLTH-NRFANRHFSA-N
MW418.88 g/mol
LogP4.30
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10319892) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10319892
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19ClN4O2/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)/t21-/m0/s1
InChIKeyNKXJTSZBOBZLTH-NRFANRHFSA-N
XLogP4.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10319892) is 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is NKXJTSZBOBZLTH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19ClN4O2/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)/t21-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 418.88 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10319892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).