7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine

C23H22N4O4 — CID 69275333

IUPAC7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(c1ccccn1)C(C)C2
InChIInChI=1S/C23H22N4O4/c1-15-12-17-13-20(30-2)21(31-3)14-19(17)23(16-7-9-18(10-8-16)27(28)29)25-26(15)22-6-4-5-11-24-22/h4-11,13-15H,12H2,1-3H3
InChIKeyORHZCIFAJJZILT-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.21
Rot. Bonds5

About 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine

7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine (PubChem CID 69275333) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine.

Molecular Properties

Compound Name7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine
PubChem CID69275333
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(c1ccccn1)C(C)C2
InChIInChI=1S/C23H22N4O4/c1-15-12-17-13-20(30-2)21(31-3)14-19(17)23(16-7-9-18(10-8-16)27(28)29)25-26(15)22-6-4-5-11-24-22/h4-11,13-15H,12H2,1-3H3
InChIKeyORHZCIFAJJZILT-UHFFFAOYSA-N
XLogP4.21
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.21
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

(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one
CID 69276651
(4R)-1-(4-bromophenyl)-7,8-dimethoxy-3,4-dimethyl-4,5-dihydro-2,3-benzodiazepine
CID 118310736
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517
N-[4-[3-(2,5-dihydro-1,2,4-oxadiazol-3-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]acetamide
CID 90713266
9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183147
4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
CID 59829100
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
CID 11732859
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
CID 22565440
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylsulfinylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706433
(4R)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(2-methyl-3-pyridinyl)carbamoyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066658

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine?
The IUPAC name of 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine (CID 69275333) is 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine.
What is the SMILES notation for 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine?
The canonical SMILES for 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(c1ccccn1)C(C)C2.
What is the InChIKey of 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine?
The InChIKey is ORHZCIFAJJZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-12-17-13-20(30-2)21(31-3)14-19(17)23(16-7-9-18(10-8-16)27(28)29)25-26(15)22-6-4-5-11-24-22/h4-11,13-15H,12H2,1-3H3.
What are the key properties of 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine?
7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine has a molecular weight of 418.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine is sourced from PubChem (CID 69275333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).