1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine

C20H19ClN6O2 — CID 21431456

IUPAC1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1=NN=C2CN=C(c3ccccc3Cl)c3cc([N+](=O)[O-])ccc3N2C1
InChIInChI=1S/C20H19ClN6O2/c1-25(2)11-13-12-26-18-8-7-14(27(28)29)9-16(18)20(22-10-19(26)24-23-13)15-5-3-4-6-17(15)21/h3-9H,10-12H2,1-2H3
InChIKeyBSLVENBQLJZUFG-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.24
Rot. Bonds4

About 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine

1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine (PubChem CID 21431456) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
PubChem CID21431456
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1=NN=C2CN=C(c3ccccc3Cl)c3cc([N+](=O)[O-])ccc3N2C1
InChIInChI=1S/C20H19ClN6O2/c1-25(2)11-13-12-26-18-8-7-14(27(28)29)9-16(18)20(22-10-19(26)24-23-13)15-5-3-4-6-17(15)21/h3-9H,10-12H2,1-2H3
InChIKeyBSLVENBQLJZUFG-UHFFFAOYSA-N
XLogP3.24
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;copper
CID 174501592
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydron;chloride
CID 174964618
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
CID 174775710
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
CID 152751335
2-(chloromethyl)oxirane;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 174965743
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 3036449
9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
CID 54574633
1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487139
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
CID 174642262

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine (CID 21431456) is 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine is CN(C)CC1=NN=C2CN=C(c3ccccc3Cl)c3cc([N+](=O)[O-])ccc3N2C1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is BSLVENBQLJZUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-25(2)11-13-12-26-18-8-7-14(27(28)29)9-16(18)20(22-10-19(26)24-23-13)15-5-3-4-6-17(15)21/h3-9H,10-12H2,1-2H3.
What are the key properties of 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine?
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 410.87 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 21431456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).