tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33BrN2O7S — CID 161493189

IUPACtert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(Br)cc34)C2SC1
InChIInChI=1S/C33H33BrN2O7S/c1-17(37)41-14-19-16-44-31-26(30(39)36(31)29(19)32(40)43-33(2,3)4)13-21(38)15-42-22-7-9-23-18(11-22)5-8-24-25-12-20(34)6-10-27(25)35-28(23)24/h6-7,9-12,26,31,35H,5,8,13-16H2,1-4H3
InChIKeyWFWBKVXKHZVSIL-UHFFFAOYSA-N
MW681.61 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 161493189) has the molecular formula C33H33BrN2O7S and a molecular weight of 681.61 g/mol. Its IUPAC name is tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID161493189
Molecular FormulaC33H33BrN2O7S
Molecular Weight681.61 g/mol
Exact Mass680.12
IUPAC Nametert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(Br)cc34)C2SC1
InChIInChI=1S/C33H33BrN2O7S/c1-17(37)41-14-19-16-44-31-26(30(39)36(31)29(19)32(40)43-33(2,3)4)13-21(38)15-42-22-7-9-23-18(11-22)5-8-24-25-12-20(34)6-10-27(25)35-28(23)24/h6-7,9-12,26,31,35H,5,8,13-16H2,1-4H3
InChIKeyWFWBKVXKHZVSIL-UHFFFAOYSA-N
XLogP5.72
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 161493189) is tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(Br)cc34)C2SC1.
What is the InChIKey of tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WFWBKVXKHZVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN2O7S/c1-17(37)41-14-19-16-44-31-26(30(39)36(31)29(19)32(40)43-33(2,3)4)13-21(38)15-42-22-7-9-23-18(11-22)5-8-24-25-12-20(34)6-10-27(25)35-28(23)24/h6-7,9-12,26,31,35H,5,8,13-16H2,1-4H3.
What are the key properties of tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 681.61 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetyloxymethyl)-7-[3-[(8-bromo-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 161493189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).