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

C32H32FN3O7S — CID 155132553

IUPACtert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-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(NC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(F)cc34)C2SC1
InChIInChI=1S/C32H32FN3O7S/c1-16(37)41-13-18-15-44-30-27(29(39)36(30)28(18)31(40)43-32(2,3)4)35-25(38)14-42-20-7-9-21-17(11-20)5-8-22-23-12-19(33)6-10-24(23)34-26(21)22/h6-7,9-12,27,30,34H,5,8,13-15H2,1-4H3,(H,35,38)
InChIKeyVBRLIGNVFBNCNF-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.01
Rot. Bonds7

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

tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155132553) has the molecular formula C32H32FN3O7S and a molecular weight of 621.69 g/mol. Its IUPAC name is tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155132553
Molecular FormulaC32H32FN3O7S
Molecular Weight621.69 g/mol
Exact Mass621.19
IUPAC Nametert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-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(NC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(F)cc34)C2SC1
InChIInChI=1S/C32H32FN3O7S/c1-16(37)41-13-18-15-44-30-27(29(39)36(30)28(18)31(40)43-32(2,3)4)35-25(38)14-42-20-7-9-21-17(11-20)5-8-22-23-12-19(33)6-10-24(23)34-26(21)22/h6-7,9-12,27,30,34H,5,8,13-15H2,1-4H3,(H,35,38)
InChIKeyVBRLIGNVFBNCNF-UHFFFAOYSA-N
XLogP4.01
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-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-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155132553) is tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-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-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-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(NC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4ccc(F)cc34)C2SC1.
What is the InChIKey of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VBRLIGNVFBNCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O7S/c1-16(37)41-13-18-15-44-30-27(29(39)36(30)28(18)31(40)43-32(2,3)4)35-25(38)14-42-20-7-9-21-17(11-20)5-8-22-23-12-19(33)6-10-24(23)34-26(21)22/h6-7,9-12,27,30,34H,5,8,13-15H2,1-4H3,(H,35,38).
What are the key properties of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetyloxymethyl)-7-[[2-[(8-fluoro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).