methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C21H17BrFNO6 — CID 140940821

IUPACmethyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCOC(=O)c1c(O)c2cc(F)c(Br)c3c2n(c1=O)[C@@H](COCc1ccccc1)CO3
InChIInChI=1S/C21H17BrFNO6/c1-28-21(27)15-18(25)13-7-14(23)16(22)19-17(13)24(20(15)26)12(10-30-19)9-29-8-11-5-3-2-4-6-11/h2-7,12,25H,8-10H2,1H3/t12-/m0/s1
InChIKeyQPGCBCMLQSDXLX-LBPRGKRZSA-N
MW478.27 g/mol
LogP3.55
Rot. Bonds5

About methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 140940821) has the molecular formula C21H17BrFNO6 and a molecular weight of 478.27 g/mol. Its IUPAC name is methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID140940821
Molecular FormulaC21H17BrFNO6
Molecular Weight478.27 g/mol
Exact Mass477.02
IUPAC Namemethyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCOC(=O)c1c(O)c2cc(F)c(Br)c3c2n(c1=O)[C@@H](COCc1ccccc1)CO3
InChIInChI=1S/C21H17BrFNO6/c1-28-21(27)15-18(25)13-7-14(23)16(22)19-17(13)24(20(15)26)12(10-30-19)9-29-8-11-5-3-2-4-6-11/h2-7,12,25H,8-10H2,1H3/t12-/m0/s1
InChIKeyQPGCBCMLQSDXLX-LBPRGKRZSA-N
XLogP3.55
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 140940821) is methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is COC(=O)c1c(O)c2cc(F)c(Br)c3c2n(c1=O)[C@@H](COCc1ccccc1)CO3.
What is the InChIKey of methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is QPGCBCMLQSDXLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17BrFNO6/c1-28-21(27)15-18(25)13-7-14(23)16(22)19-17(13)24(20(15)26)12(10-30-19)9-29-8-11-5-3-2-4-6-11/h2-7,12,25H,8-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 478.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-bromo-7-fluoro-10-hydroxy-12-oxo-2-(phenylmethoxymethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 140940821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).