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

C23H19N5O4 — CID 22367917

IUPAC1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea
SMILESCN1C(=O)C(N(C(N)=O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c1-26-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)25-21(22(26)29)27(23(24)30)16-11-13-17(14-12-16)28(31)32/h2-14,21H,1H3,(H2,24,30)
InChIKeyZNNUNTAALPVYPQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.32
Rot. Bonds4

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

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea (PubChem CID 22367917) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea
PubChem CID22367917
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea
SMILESCN1C(=O)C(N(C(N)=O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c1-26-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)25-21(22(26)29)27(23(24)30)16-11-13-17(14-12-16)28(31)32/h2-14,21H,1H3,(H2,24,30)
InChIKeyZNNUNTAALPVYPQ-UHFFFAOYSA-N
XLogP3.32
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea?
The IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea (CID 22367917) is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea is CN1C(=O)C(N(C(N)=O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea?
The InChIKey is ZNNUNTAALPVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-26-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)25-21(22(26)29)27(23(24)30)16-11-13-17(14-12-16)28(31)32/h2-14,21H,1H3,(H2,24,30).
What are the key properties of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea?
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea has a molecular weight of 429.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea is sourced from PubChem (CID 22367917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).