[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C21H18BrFN2O4 — CID 40820587

IUPAC[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C21H18BrFN2O4/c1-13-10-19(26)24-17-4-2-3-5-18(17)25(13)20(27)12-29-21(28)9-6-14-11-15(22)7-8-16(14)23/h2-9,11,13H,10,12H2,1H3,(H,24,26)/b9-6+/t13-/m0/s1
InChIKeyFOWQEUORRWNVIK-PPGNKHEKSA-N
MW461.29 g/mol
LogP3.91
Rot. Bonds4

About [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 40820587) has the molecular formula C21H18BrFN2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID40820587
Molecular FormulaC21H18BrFN2O4
Molecular Weight461.29 g/mol
Exact Mass460.04
IUPAC Name[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C21H18BrFN2O4/c1-13-10-19(26)24-17-4-2-3-5-18(17)25(13)20(27)12-29-21(28)9-6-14-11-15(22)7-8-16(14)23/h2-9,11,13H,10,12H2,1H3,(H,24,26)/b9-6+/t13-/m0/s1
InChIKeyFOWQEUORRWNVIK-PPGNKHEKSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 43023432
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43023425
5-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25162937
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 46827562
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-cyclohexylideneacetate
CID 97022687
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 40820587) is [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is FOWQEUORRWNVIK-PPGNKHEKSA-N. The full InChI is InChI=1S/C21H18BrFN2O4/c1-13-10-19(26)24-17-4-2-3-5-18(17)25(13)20(27)12-29-21(28)9-6-14-11-15(22)7-8-16(14)23/h2-9,11,13H,10,12H2,1H3,(H,24,26)/b9-6+/t13-/m0/s1.
What are the key properties of [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 461.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 40820587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).