N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide

C22H15ClN4O4 — CID 5279335

IUPACN-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide
SMILESO=C(NC1N=C(c2cccc(Cl)c2)c2ccccc2NC1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClN4O4/c23-14-7-5-6-13(12-14)19-15-8-1-3-10-17(15)24-22(29)20(25-19)26-21(28)16-9-2-4-11-18(16)27(30)31/h1-12,20H,(H,24,29)(H,26,28)
InChIKeyHLRDJPRLORRVKQ-UHFFFAOYSA-N
MW434.84 g/mol
LogP3.79
Rot. Bonds4

About N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide

N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide (PubChem CID 5279335) has the molecular formula C22H15ClN4O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide
PubChem CID5279335
Molecular FormulaC22H15ClN4O4
Molecular Weight434.84 g/mol
Exact Mass434.08
IUPAC NameN-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide
SMILESO=C(NC1N=C(c2cccc(Cl)c2)c2ccccc2NC1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H15ClN4O4/c23-14-7-5-6-13(12-14)19-15-8-1-3-10-17(15)24-22(29)20(25-19)26-21(28)16-9-2-4-11-18(16)27(30)31/h1-12,20H,(H,24,29)(H,26,28)
InChIKeyHLRDJPRLORRVKQ-UHFFFAOYSA-N
XLogP3.79
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.79
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
N-[5-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11524210
2-methoxy-4-methylsulfonyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279174
4,5-dimethyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
CID 5279385
2-methoxy-N-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11705127
5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide
CID 54755521
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11352664
3-amino-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-chloro-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 157120124
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
CID 50995043

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide (CID 5279335) is N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide is O=C(NC1N=C(c2cccc(Cl)c2)c2ccccc2NC1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide?
The InChIKey is HLRDJPRLORRVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4/c23-14-7-5-6-13(12-14)19-15-8-1-3-10-17(15)24-22(29)20(25-19)26-21(28)16-9-2-4-11-18(16)27(30)31/h1-12,20H,(H,24,29)(H,26,28).
What are the key properties of N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide?
N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide has a molecular weight of 434.84 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 5279335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).