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

C24H22N4O2 — CID 11741582

IUPAC1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCN1C(=O)C(NC(=O)NCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N4O2/c1-28-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-22(23(28)29)27-24(30)25-16-17-10-4-2-5-11-17/h2-15,22H,16H2,1H3,(H2,25,27,30)
InChIKeyCQCWKQHLKZQPME-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.33
Rot. Bonds4

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

1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 11741582) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID11741582
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCN1C(=O)C(NC(=O)NCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N4O2/c1-28-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-22(23(28)29)27-24(30)25-16-17-10-4-2-5-11-17/h2-15,22H,16H2,1H3,(H2,25,27,30)
InChIKeyCQCWKQHLKZQPME-UHFFFAOYSA-N
XLogP3.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 11741582) is 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is CN1C(=O)C(NC(=O)NCc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is CQCWKQHLKZQPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-28-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-22(23(28)29)27-24(30)25-16-17-10-4-2-5-11-17/h2-15,22H,16H2,1H3,(H2,25,27,30).
What are the key properties of 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 398.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 11741582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).