N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine

C19H17N5O2 — CID 21497506

IUPACN-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCNCc1cnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H17N5O2/c1-20-10-15-11-21-18-12-22-19(13-5-3-2-4-6-13)16-9-14(24(25)26)7-8-17(16)23(15)18/h2-9,11,20H,10,12H2,1H3
InChIKeySZXPXXHWLUEKIZ-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.85
Rot. Bonds4

About N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine

N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine (PubChem CID 21497506) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
PubChem CID21497506
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCNCc1cnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H17N5O2/c1-20-10-15-11-21-18-12-22-19(13-5-3-2-4-6-13)16-9-14(24(25)26)7-8-17(16)23(15)18/h2-9,11,20H,10,12H2,1H3
InChIKeySZXPXXHWLUEKIZ-UHFFFAOYSA-N
XLogP2.85
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 21416074
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
Nitrazepam sodium
CID 176507617
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045840
(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441597
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;1-phenylpropan-2-amine
CID 90329252

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine?
The IUPAC name of N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine (CID 21497506) is N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine is CNCc1cnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2.
What is the InChIKey of N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine?
The InChIKey is SZXPXXHWLUEKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-20-10-15-11-21-18-12-22-19(13-5-3-2-4-6-13)16-9-14(24(25)26)7-8-17(16)23(15)18/h2-9,11,20H,10,12H2,1H3.
What are the key properties of N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine?
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine has a molecular weight of 347.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine is sourced from PubChem (CID 21497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).