[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

C23H22BrNO5 — CID 130414833

IUPAC[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)[C@@H]3CCCN3)ccc1-2
InChIInChI=1S/C23H22BrNO5/c24-10-21(26)14-3-5-18-16(8-14)11-29-12-17-9-15(4-6-19(17)18)22(27)13-30-23(28)20-2-1-7-25-20/h3-6,8-9,20,25H,1-2,7,10-13H2/t20-/m0/s1
InChIKeyVWHPFUBLPJDGFW-FQEVSTJZSA-N
MW472.34 g/mol
LogP3.44
Rot. Bonds6

About [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 130414833) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID130414833
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)[C@@H]3CCCN3)ccc1-2
InChIInChI=1S/C23H22BrNO5/c24-10-21(26)14-3-5-18-16(8-14)11-29-12-17-9-15(4-6-19(17)18)22(27)13-30-23(28)20-2-1-7-25-20/h3-6,8-9,20,25H,1-2,7,10-13H2/t20-/m0/s1
InChIKeyVWHPFUBLPJDGFW-FQEVSTJZSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (CID 130414833) is [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)[C@@H]3CCCN3)ccc1-2.
What is the InChIKey of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VWHPFUBLPJDGFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22BrNO5/c24-10-21(26)14-3-5-18-16(8-14)11-29-12-17-9-15(4-6-19(17)18)22(27)13-30-23(28)20-2-1-7-25-20/h3-6,8-9,20,25H,1-2,7,10-13H2/t20-/m0/s1.
What are the key properties of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 130414833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).