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

C19H19N3O6 — CID 69275219

IUPAC(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C(=O)O)[C@H](C)C2
InChIInChI=1S/C19H19N3O6/c1-11-8-13-9-16(27-2)17(28-3)10-15(13)18(20-21(11)19(23)24)12-4-6-14(7-5-12)22(25)26/h4-7,9-11H,8H2,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyDEQASJVIBOCNQC-LLVKDONJSA-N
MW385.38 g/mol
LogP3.29
Rot. Bonds4

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

(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid (PubChem CID 69275219) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
PubChem CID69275219
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C(=O)O)[C@H](C)C2
InChIInChI=1S/C19H19N3O6/c1-11-8-13-9-16(27-2)17(28-3)10-15(13)18(20-21(11)19(23)24)12-4-6-14(7-5-12)22(25)26/h4-7,9-11H,8H2,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyDEQASJVIBOCNQC-LLVKDONJSA-N
XLogP3.29
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.29
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

(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
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-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
(4R)-1-(4-aminophenyl)-N,7,8-trimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829088
(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829111
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylsulfinylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706433
1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829109
2,2,2-trifluoro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 54361534
1-(7-bromo-8-methoxy-4-methyl-1-phenyl-4,5-dihydro-2,3-benzodiazepin-3-yl)ethanone
CID 21249962

Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The IUPAC name of (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid (CID 69275219) is (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The canonical SMILES for (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C(=O)O)[C@H](C)C2.
What is the InChIKey of (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
The InChIKey is DEQASJVIBOCNQC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11-8-13-9-16(27-2)17(28-3)10-15(13)18(20-21(11)19(23)24)12-4-6-14(7-5-12)22(25)26/h4-7,9-11H,8H2,1-3H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid?
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 69275219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).