(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine

C20H23N3O4 — CID 140531115

IUPAC(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1cc(C)c([N+](=O)[O-])c(C)c1)=NN[C@H](C)C2
InChIInChI=1S/C20H23N3O4/c1-11-6-15(7-12(2)20(11)23(24)25)19-16-10-18(27-5)17(26-4)9-14(16)8-13(3)21-22-19/h6-7,9-10,13,21H,8H2,1-5H3/t13-/m1/s1
InChIKeyGTSFWXVDOJRDGI-CYBMUJFWSA-N
MW369.42 g/mol
LogP3.52
Rot. Bonds4

About (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine

(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine (PubChem CID 140531115) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine.

Molecular Properties

Compound Name(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine
PubChem CID140531115
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1cc(C)c([N+](=O)[O-])c(C)c1)=NN[C@H](C)C2
InChIInChI=1S/C20H23N3O4/c1-11-6-15(7-12(2)20(11)23(24)25)19-16-10-18(27-5)17(26-4)9-14(16)8-13(3)21-22-19/h6-7,9-10,13,21H,8H2,1-5H3/t13-/m1/s1
InChIKeyGTSFWXVDOJRDGI-CYBMUJFWSA-N
XLogP3.52
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

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CID 67316649
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CID 4653208
(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
[(3R)-1-(3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-3-yl]methanol
CID 58625556
7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-3-pyridin-2-yl-4,5-dihydro-2,3-benzodiazepine
CID 69275333
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 2735778
ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
CID 68615399
7,8-dimethoxy-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazin-3-one
CID 10377246
(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829111
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine?
The IUPAC name of (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine (CID 140531115) is (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine.
What is the SMILES notation for (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine?
The canonical SMILES for (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine is COc1cc2c(cc1OC)C(c1cc(C)c([N+](=O)[O-])c(C)c1)=NN[C@H](C)C2.
What is the InChIKey of (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine?
The InChIKey is GTSFWXVDOJRDGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11-6-15(7-12(2)20(11)23(24)25)19-16-10-18(27-5)17(26-4)9-14(16)8-13(3)21-22-19/h6-7,9-10,13,21H,8H2,1-5H3/t13-/m1/s1.
What are the key properties of (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine?
(4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine has a molecular weight of 369.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3,5-dimethyl-4-nitrophenyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-3H-2,3-benzodiazepine is sourced from PubChem (CID 140531115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).