8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide

C21H19ClN4O3 — CID 67243228

IUPAC8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)NC1CC1
InChIInChI=1S/C21H19ClN4O3/c1-12-9-15(4-8-19(12)26(28)29)20-18-11-16(22)5-3-14(18)10-13(2)25(24-20)21(27)23-17-6-7-17/h3-5,8-11,17H,6-7H2,1-2H3,(H,23,27)
InChIKeyAYIXVLUPIHLNKG-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.86
Rot. Bonds3

About 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide

8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide (PubChem CID 67243228) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
PubChem CID67243228
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)NC1CC1
InChIInChI=1S/C21H19ClN4O3/c1-12-9-15(4-8-19(12)26(28)29)20-18-11-16(22)5-3-14(18)10-13(2)25(24-20)21(27)23-17-6-7-17/h3-5,8-11,17H,6-7H2,1-2H3,(H,23,27)
InChIKeyAYIXVLUPIHLNKG-UHFFFAOYSA-N
XLogP4.86
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-aminophenyl)-8-chloro-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 9862894
4-(4-aminophenyl)-N-butyl-6-chloro-1-methyl-1H-phthalazine-2-carboxamide
CID 9885738
4-(4-aminophenyl)-6,7-dichloro-N-cyclopropyl-1H-phthalazine-2-carboxamide
CID 10959729
3-Acetyl-7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-3H-2,3-benzodiazepine
CID 11013758
1-(4-Amino-3-methylphenyl)-8-chloro-4-methyl-3H-2,3-benzodiazepine-3-carboxylic acid cyclopropyl amide
CID 11245990
1-(4-Amino-3-methylphenyl)-8-chloro-4-methyl-3H-2,3-benzodiazepine-3-carboxylic acid methyl amide
CID 11394118
4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide
CID 11783243
8-Chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carbothioamide
CID 12137399
(+/-)-3-acetyl-4,5-dihydro-7,8-dichloro-1-(3-methyl-4-nitrophenyl)-4-methyl-3H-2,3-benzodiazepine
CID 17933116
(+/-)-3-acetyl-4,5-dihydro-8-chloro-4-methyl-1-(3-methyl4-nitrophenyl)-3H-2,3-benzodiazepine
CID 17933118
(+/-)-4,5-dihydro-8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-3-propionyl-3H-2,3-benzodiazepine
CID 17933121
(+/-)-3-acetyl-4,5-dihydro-7-chloro-1-(3-methyl-4-nitrophenyl)-4-methyl-3H-2,3-benzodiazepine
CID 17933125

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide (CID 67243228) is 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide is CC1=Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])c(C)c2)=NN1C(=O)NC1CC1.
What is the InChIKey of 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The InChIKey is AYIXVLUPIHLNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-12-9-15(4-8-19(12)26(28)29)20-18-11-16(22)5-3-14(18)10-13(2)25(24-20)21(27)23-17-6-7-17/h3-5,8-11,17H,6-7H2,1-2H3,(H,23,27).
What are the key properties of 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 67243228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).