1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid

C39H35Cl2N7O5 — CID 158477019

IUPAC1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1.CC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)O
InChIInChI=1S/C21H21ClN4O.C18H14ClN3O4/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17;1-10-7-13(4-6-16(10)22(25)26)17-15-9-14(19)5-3-12(15)8-11(2)21(20-17)18(23)24/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27);3-9H,1-2H3,(H,23,24)
InChIKeyHHBKRZAGOADBDO-UHFFFAOYSA-N
MW752.66 g/mol
LogP9.19
Rot. Bonds4

About 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid

1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid (PubChem CID 158477019) has the molecular formula C39H35Cl2N7O5 and a molecular weight of 752.66 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid
PubChem CID158477019
Molecular FormulaC39H35Cl2N7O5
Molecular Weight752.66 g/mol
Exact Mass751.21
IUPAC Name1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1.CC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)O
InChIInChI=1S/C21H21ClN4O.C18H14ClN3O4/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17;1-10-7-13(4-6-16(10)22(25)26)17-15-9-14(19)5-3-12(15)8-11(2)21(20-17)18(23)24/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27);3-9H,1-2H3,(H,23,24)
InChIKeyHHBKRZAGOADBDO-UHFFFAOYSA-N
XLogP9.19
TPSA166.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.66
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Amino-3-methylphenyl)-8-chloro-4-methyl-3H-2,3-benzodiazepine-3-carboxylic acid cyclopropyl amide
CID 11245990
7-Chloro-4-methyl-3-(methylcarbamoyl)-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 18975136
8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 18975137
3-(Ethylcarbamoyl)-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 18975140
N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 18975147
8-Chloro-4-methyl-1-(4-nitrophenyl)-3-(n-propylcarbamoyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 18975159
7,8-Dichloro-4-methyl-3-methylcarbamoyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 18975160
3-(Isopropylcarbamoyl)-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 18975173
8-Chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-3H-2,3-benzodiazepine-3-carboxylic acid methyl amide
CID 67241489
8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-3H-2,3-benzodiazepine-3-carboxylic acid cyclopropyl amide
CID 67243228
8-chloro-4-methyl-1-(4-nitrophenyl)-N-propan-2-yl-2,3-benzodiazepine-3-carboxamide
CID 69940926
8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-2,3-benzodiazepine-3-carboxamide
CID 69941328

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid (CID 158477019) is 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid is CC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1.CC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)O.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid?
The InChIKey is HHBKRZAGOADBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O.C18H14ClN3O4/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17;1-10-7-13(4-6-16(10)22(25)26)17-15-9-14(19)5-3-12(15)8-11(2)21(20-17)18(23)24/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27);3-9H,1-2H3,(H,23,24).
What are the key properties of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid?
1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid has a molecular weight of 752.66 g/mol, XLogP of 9.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 158477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).