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

C24H23BrN2O3 — CID 129138601

IUPAC(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H23BrN2O3/c1-29-20-13-27-14-21-22(20)23(28)17(12-26)11-19(15-5-3-2-4-6-15)24(23,30-21)16-7-9-18(25)10-8-16/h2-10,13-14,17,19,28H,11-12,26H2,1H3/t17-,19+,23-,24+/m1/s1
InChIKeyRWBSCQLDBFWJGG-KAOJSAQUSA-N
MW467.36 g/mol
LogP4.09
Rot. Bonds4

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

(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129138601) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129138601
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H23BrN2O3/c1-29-20-13-27-14-21-22(20)23(28)17(12-26)11-19(15-5-3-2-4-6-15)24(23,30-21)16-7-9-18(25)10-8-16/h2-10,13-14,17,19,28H,11-12,26H2,1H3/t17-,19+,23-,24+/m1/s1
InChIKeyRWBSCQLDBFWJGG-KAOJSAQUSA-N
XLogP4.09
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129138601) is (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is RWBSCQLDBFWJGG-KAOJSAQUSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-29-20-13-27-14-21-22(20)23(28)17(12-26)11-19(15-5-3-2-4-6-15)24(23,30-21)16-7-9-18(25)10-8-16/h2-10,13-14,17,19,28H,11-12,26H2,1H3/t17-,19+,23-,24+/m1/s1.
What are the key properties of (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 467.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129138601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).