9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine

C20H17BrN4O3 — CID 18183147

IUPAC9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
SMILESCOc1cc2c(cc1Br)Cc1nc(C)c(C)n1N=C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17BrN4O3/c1-11-12(2)24-19(22-11)9-14-8-17(21)18(28-3)10-16(14)20(23-24)13-4-6-15(7-5-13)25(26)27/h4-8,10H,9H2,1-3H3
InChIKeyCUMDGAVSRFWQSV-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.38
Rot. Bonds3

About 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine

9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine (PubChem CID 18183147) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine.

Molecular Properties

Compound Name9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
PubChem CID18183147
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine
SMILESCOc1cc2c(cc1Br)Cc1nc(C)c(C)n1N=C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17BrN4O3/c1-11-12(2)24-19(22-11)9-14-8-17(21)18(28-3)10-16(14)20(23-24)13-4-6-15(7-5-13)25(26)27/h4-8,10H,9H2,1-3H3
InChIKeyCUMDGAVSRFWQSV-UHFFFAOYSA-N
XLogP4.38
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5,6-dimethyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 10270872
6-(4-bromophenyl)-8-methoxy-2,3-dimethyl-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183223
ethyl 8,9-dimethoxy-6-(4-nitrophenyl)-11H-[1,2,4]triazolo[4,3-c][2,3]benzodiazepine-3-carboxylate
CID 11732859
6-ethyl-5-methyl-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 18183216
5,6-dibromo-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 11214312
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine
CID 69275333
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
4-methyl-1-(4-nitrophenyl)-5H-2,3-benzodiazepine-7,8-diol
CID 135691333
7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one
CID 67550645
6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 21249974
7,8-dimethoxy-1-[4-(3-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one
CID 10273393

Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine?
The IUPAC name of 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine (CID 18183147) is 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine.
What is the SMILES notation for 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine?
The canonical SMILES for 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine is COc1cc2c(cc1Br)Cc1nc(C)c(C)n1N=C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine?
The InChIKey is CUMDGAVSRFWQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-11-12(2)24-19(22-11)9-14-8-17(21)18(28-3)10-16(14)20(23-24)13-4-6-15(7-5-13)25(26)27/h4-8,10H,9H2,1-3H3.
What are the key properties of 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine?
9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine has a molecular weight of 441.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-methoxy-2,3-dimethyl-6-(4-nitrophenyl)-11H-imidazo[1,2-c][2,3]benzodiazepine is sourced from PubChem (CID 18183147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).