4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid

C19H14BrClN2O5 — CID 629281

IUPAC4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)
InChIKeyNQTRBZXDWMDXAQ-UHFFFAOYSA-N
MW465.69 g/mol
LogP3.63
Rot. Bonds5

About 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid

4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 629281) has the molecular formula C19H14BrClN2O5 and a molecular weight of 465.69 g/mol. Its IUPAC name is 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
PubChem CID629281
Molecular FormulaC19H14BrClN2O5
Molecular Weight465.69 g/mol
Exact Mass463.98
IUPAC Name4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)
InChIKeyNQTRBZXDWMDXAQ-UHFFFAOYSA-N
XLogP3.63
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-Hydroxyphenazepam
CID 125820
7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 630731
Oxazepam succinate
CID 36754
rac-7-bromo-5-(2-chlorophenyl)-3-ethoxy-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 5089026
Acetic acid 7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester
CID 627336
7-bromo-5-(4-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl acetate
CID 3769982
rac-7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 46193493
rac-7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 46193494
7-bromo-5-(4-chlorophenyl)-3H-1,4-benzodiazepine-2,3-diol
CID 3676999
2h-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hemisuccinyloxy-5-phenyl-, dimethylaminoethanol salt
CID 85985
[7-Bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] 6-aminohexanoate;ethanol;hydrobromide
CID 16188013
7-Bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 631729

Frequently Asked Questions

What is the IUPAC name of 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid (CID 629281) is 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is NQTRBZXDWMDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25).
What are the key properties of 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid?
4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 465.69 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 629281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).