[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate

C19H17BrN2O4 — CID 55357952

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-12-10-17(23)21-15-8-4-5-9-16(15)22(12)18(24)11-26-19(25)13-6-2-3-7-14(13)20/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyKVIXZIJKIJELPV-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.37
Rot. Bonds3

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate (PubChem CID 55357952) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
PubChem CID55357952
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-12-10-17(23)21-15-8-4-5-9-16(15)22(12)18(24)11-26-19(25)13-6-2-3-7-14(13)20/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyKVIXZIJKIJELPV-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40556932
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 55367548
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate (CID 55357952) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is KVIXZIJKIJELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-12-10-17(23)21-15-8-4-5-9-16(15)22(12)18(24)11-26-19(25)13-6-2-3-7-14(13)20/h2-9,12H,10-11H2,1H3,(H,21,23).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 417.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 55357952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).