ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate

C24H41BrN2O5Si2 — CID 19960787

IUPACethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate
SMILESCCOC(=O)C(Br)C1=CCN(COCC[Si](C)(C)C)C(=O)c2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C24H41BrN2O5Si2/c1-8-32-24(29)21(25)19-9-12-27(18-31-14-16-34(5,6)7)23(28)22-20(19)10-11-26(22)17-30-13-15-33(2,3)4/h9-11,21H,8,12-18H2,1-7H3
InChIKeyVWGAYJUFBXXLJA-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.28
Rot. Bonds13

About ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate

ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate (PubChem CID 19960787) has the molecular formula C24H41BrN2O5Si2 and a molecular weight of 573.68 g/mol. Its IUPAC name is ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate
PubChem CID19960787
Molecular FormulaC24H41BrN2O5Si2
Molecular Weight573.68 g/mol
Exact Mass572.17
IUPAC Nameethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate
SMILESCCOC(=O)C(Br)C1=CCN(COCC[Si](C)(C)C)C(=O)c2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C24H41BrN2O5Si2/c1-8-32-24(29)21(25)19-9-12-27(18-31-14-16-34(5,6)7)23(28)22-20(19)10-11-26(22)17-30-13-15-33(2,3)4/h9-11,21H,8,12-18H2,1-7H3
InChIKeyVWGAYJUFBXXLJA-UHFFFAOYSA-N
XLogP5.28
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate?
The IUPAC name of ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate (CID 19960787) is ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate is CCOC(=O)C(Br)C1=CCN(COCC[Si](C)(C)C)C(=O)c2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate?
The InChIKey is VWGAYJUFBXXLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BrN2O5Si2/c1-8-32-24(29)21(25)19-9-12-27(18-31-14-16-34(5,6)7)23(28)22-20(19)10-11-26(22)17-30-13-15-33(2,3)4/h9-11,21H,8,12-18H2,1-7H3.
What are the key properties of ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate?
ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate has a molecular weight of 573.68 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate is sourced from PubChem (CID 19960787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).