(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C28H31BrN2O4 — CID 129138828

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H31BrN2O4/c1-4-31(5-2)17-21-24(18-9-7-6-8-10-18)28(19-11-13-20(29)14-12-19)27(33,26(21)32)25-22(34-3)15-30-16-23(25)35-28/h6-16,21,24,26,32-33H,4-5,17H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeyGFTKZAQTIVYFEJ-GBKKCVIMSA-N
MW539.47 g/mol
LogP4.44
Rot. Bonds7

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138828) has the molecular formula C28H31BrN2O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129138828
Molecular FormulaC28H31BrN2O4
Molecular Weight539.47 g/mol
Exact Mass538.15
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H31BrN2O4/c1-4-31(5-2)17-21-24(18-9-7-6-8-10-18)28(19-11-13-20(29)14-12-19)27(33,26(21)32)25-22(34-3)15-30-16-23(25)35-28/h6-16,21,24,26,32-33H,4-5,17H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeyGFTKZAQTIVYFEJ-GBKKCVIMSA-N
XLogP4.44
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138828) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is CCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is GFTKZAQTIVYFEJ-GBKKCVIMSA-N. The full InChI is InChI=1S/C28H31BrN2O4/c1-4-31(5-2)17-21-24(18-9-7-6-8-10-18)28(19-11-13-20(29)14-12-19)27(33,26(21)32)25-22(34-3)15-30-16-23(25)35-28/h6-16,21,24,26,32-33H,4-5,17H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 539.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).