ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate

C23H25BrN2O2 — CID 70927898

IUPACethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\[C@H](C)N=C(c2ccccc2)c2cc(Br)ccc2N1CC
InChIInChI=1S/C23H25BrN2O2/c1-5-26-20-13-12-18(24)14-19(20)21(17-10-8-7-9-11-17)25-16(4)22(26)15(3)23(27)28-6-2/h7-14,16H,5-6H2,1-4H3/b22-15+/t16-/m0/s1
InChIKeyVOOQSKLCYTXDIZ-PZBNQXIHSA-N
MW441.37 g/mol
LogP5.35
Rot. Bonds4

About ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate

ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate (PubChem CID 70927898) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate
PubChem CID70927898
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Nameethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\[C@H](C)N=C(c2ccccc2)c2cc(Br)ccc2N1CC
InChIInChI=1S/C23H25BrN2O2/c1-5-26-20-13-12-18(24)14-19(20)21(17-10-8-7-9-11-17)25-16(4)22(26)15(3)23(27)28-6-2/h7-14,16H,5-6H2,1-4H3/b22-15+/t16-/m0/s1
InChIKeyVOOQSKLCYTXDIZ-PZBNQXIHSA-N
XLogP5.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 59617516
[(3R)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390206
[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390205
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180853
ethyl (4R)-4-methyl-6-phenyl-8-trimethylsilyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 70827639
1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570848
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606
ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126152823
ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 169180858
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one
CID 89108142

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate (CID 70927898) is ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate is CCOC(=O)/C(C)=C1\[C@H](C)N=C(c2ccccc2)c2cc(Br)ccc2N1CC.
What is the InChIKey of ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate?
The InChIKey is VOOQSKLCYTXDIZ-PZBNQXIHSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-5-26-20-13-12-18(24)14-19(20)21(17-10-8-7-9-11-17)25-16(4)22(26)15(3)23(27)28-6-2/h7-14,16H,5-6H2,1-4H3/b22-15+/t16-/m0/s1.
What are the key properties of ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate?
ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate has a molecular weight of 441.37 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate is sourced from PubChem (CID 70927898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).