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

C15H14BrNO5 — CID 140940885

IUPACmethyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(Br)c3c2n(c1=O)[C@@H](C)CO3
InChIInChI=1S/C15H14BrNO5/c1-7-6-22-13-11(16)10(20-2)5-8-4-9(15(19)21-3)14(18)17(7)12(8)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyGCVSZUUYXSJXNN-ZETCQYMHSA-N
MW368.18 g/mol
LogP2.51
Rot. Bonds2

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

methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 140940885) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-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-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID140940885
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Namemethyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(Br)c3c2n(c1=O)[C@@H](C)CO3
InChIInChI=1S/C15H14BrNO5/c1-7-6-22-13-11(16)10(20-2)5-8-4-9(15(19)21-3)14(18)17(7)12(8)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyGCVSZUUYXSJXNN-ZETCQYMHSA-N
XLogP2.51
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-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-methoxy-2-methyl-12-oxo-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-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 140940885) is methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-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-methoxy-2-methyl-12-oxo-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-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is COC(=O)c1cc2cc(OC)c(Br)c3c2n(c1=O)[C@@H](C)CO3.
What is the InChIKey of methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is GCVSZUUYXSJXNN-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-7-6-22-13-11(16)10(20-2)5-8-4-9(15(19)21-3)14(18)17(7)12(8)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 368.18 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 140940885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).