(2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol

C29H31BrN2O4 — CID 163482115

About (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol

(2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol (PubChem CID 163482115) has the molecular formula C29H31BrN2O4 and a molecular weight of 551.48 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol
• PubChem CID: 163482115
• Molecular Formula: C29H31BrN2O4
• Molecular Weight: 551.48 g/mol
• Exact Mass: 550.15
• IUPAC Name: (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol
• SMILES: COc1cncc2c1[C@]1(C)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C29H31BrN2O4/c1-28-26-23(34-2)16-31-17-24(26)36-29(28,20-8-10-21(30)11-9-20)25(19-6-4-3-5-7-19)22(27(28)33)18-32-12-14-35-15-13-32/h3-11,16-17,22,25,27,33H,12-15,18H2,1-2H3/t22-,25-,27-,28-,29+/m1/s1
• InChIKey: CFLMKXZAMUQLFC-NLPUROKSSA-N
• XLogP: 4.51
• TPSA: 64.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol?

The IUPAC name of (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol (CID 163482115) is (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol?

The canonical SMILES for (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol is COc1cncc2c1[C@]1(C)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.

What is the InChIKey of (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol?

The InChIKey is CFLMKXZAMUQLFC-NLPUROKSSA-N. The full InChI is InChI=1S/C29H31BrN2O4/c1-28-26-23(34-2)16-31-17-24(26)36-29(28,20-8-10-21(30)11-9-20)25(19-6-4-3-5-7-19)22(27(28)33)18-32-12-14-35-15-13-32/h3-11,16-17,22,25,27,33H,12-15,18H2,1-2H3/t22-,25-,27-,28-,29+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol?

(2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol has a molecular weight of 551.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-2-methyl-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-ol is sourced from PubChem (CID 163482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).