(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C29H29BrN2O5 — CID 174158635

IUPAC(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3[C@@H]4COC[C@H]3C4)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H29BrN2O5/c1-35-23-12-31-13-24-26(23)28(34)27(33)22(14-32-20-11-21(32)16-36-15-20)25(17-5-3-2-4-6-17)29(28,37-24)18-7-9-19(30)10-8-18/h2-10,12-13,20-22,25,27,33-34H,11,14-16H2,1H3/t20-,21+,22-,25?,27-,28+,29+/m1/s1
InChIKeyFBTXZAZQGMBQTC-QLYDSNNRSA-N
MW565.46 g/mol
LogP3.58
Rot. Bonds5

About (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 174158635) has the molecular formula C29H29BrN2O5 and a molecular weight of 565.46 g/mol. Its IUPAC name is (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID174158635
Molecular FormulaC29H29BrN2O5
Molecular Weight565.46 g/mol
Exact Mass564.13
IUPAC Name(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3[C@@H]4COC[C@H]3C4)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H29BrN2O5/c1-35-23-12-31-13-24-26(23)28(34)27(33)22(14-32-20-11-21(32)16-36-15-20)25(17-5-3-2-4-6-17)29(28,37-24)18-7-9-19(30)10-8-18/h2-10,12-13,20-22,25,27,33-34H,11,14-16H2,1H3/t20-,21+,22-,25?,27-,28+,29+/m1/s1
InChIKeyFBTXZAZQGMBQTC-QLYDSNNRSA-N
XLogP3.58
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 174158635) is (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3[C@@H]4COC[C@H]3C4)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is FBTXZAZQGMBQTC-QLYDSNNRSA-N. The full InChI is InChI=1S/C29H29BrN2O5/c1-35-23-12-31-13-24-26(23)28(34)27(33)22(14-32-20-11-21(32)16-36-15-20)25(17-5-3-2-4-6-17)29(28,37-24)18-7-9-19(30)10-8-18/h2-10,12-13,20-22,25,27,33-34H,11,14-16H2,1H3/t20-,21+,22-,25?,27-,28+,29+/m1/s1.
What are the key properties of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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 565.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]methyl]-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 174158635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).