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

C42H38ClFN8O3 — CID 90329252

IUPAC8-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
SMILESCC(N)Cc1ccccc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H13ClN4.C16H12FN3O3.C9H13N/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-8(10)7-9-5-3-2-4-6-9/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6,8H,7,10H2,1H3
InChIKeyOEXXUEFIYVJQKR-UHFFFAOYSA-N
MW757.27 g/mol
LogP7.70
Rot. Bonds5

About 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

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 (PubChem CID 90329252) has the molecular formula C42H38ClFN8O3 and a molecular weight of 757.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID90329252
Molecular FormulaC42H38ClFN8O3
Molecular Weight757.27 g/mol
Exact Mass756.27
IUPAC Name8-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
SMILESCC(N)Cc1ccccc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C17H13ClN4.C16H12FN3O3.C9H13N/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-8(10)7-9-5-3-2-4-6-9/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6,8H,7,10H2,1H3
InChIKeyOEXXUEFIYVJQKR-UHFFFAOYSA-N
XLogP7.70
TPSA144.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.27
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 68965147
4-aminobutanoic acid;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 129031158
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
8-chloro-4,4-dideuterio-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 72549343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)Cc1ccccc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 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?
The InChIKey is OEXXUEFIYVJQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4.C16H12FN3O3.C9H13N/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-8(10)7-9-5-3-2-4-6-9/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6,8H,7,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 757.27 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90329252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).