1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H16N4O3 — CID 3046728

IUPAC1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCNC1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N(C)C1=O
InChIInChI=1S/C17H16N4O3/c1-18-16-17(22)20(2)14-9-8-12(21(23)24)10-13(14)15(19-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3
InChIKeyIKPHEIUZSMLKDZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.95
Rot. Bonds3

About 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3046728) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID3046728
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCNC1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N(C)C1=O
InChIInChI=1S/C17H16N4O3/c1-18-16-17(22)20(2)14-9-8-12(21(23)24)10-13(14)15(19-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3
InChIKeyIKPHEIUZSMLKDZ-UHFFFAOYSA-N
XLogP1.95
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.95
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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Related Compounds

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
1-(2-methoxy-5-nitrophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812393
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67871625
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
CID 18649315
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 22984528
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 99727521

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 3046728) is 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is CNC1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N(C)C1=O.
What is the InChIKey of 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is IKPHEIUZSMLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-18-16-17(22)20(2)14-9-8-12(21(23)24)10-13(14)15(19-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3.
What are the key properties of 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 324.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3046728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).