(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one

C27H27BrN2O5 — CID 175924689

IUPAC(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)C(=O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,32H,15H2,1-4H3/t19-,22-,26+,27+/m1/s1
InChIKeyGBUVBXOZRAIVJB-IKQMQHRKSA-N
MW539.43 g/mol
LogP3.88
Rot. Bonds6

About (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one

(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one (PubChem CID 175924689) has the molecular formula C27H27BrN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one.

Molecular Properties

Compound Name(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
PubChem CID175924689
Molecular FormulaC27H27BrN2O5
Molecular Weight539.43 g/mol
Exact Mass538.11
IUPAC Name(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)C(=O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,32H,15H2,1-4H3/t19-,22-,26+,27+/m1/s1
InChIKeyGBUVBXOZRAIVJB-IKQMQHRKSA-N
XLogP3.88
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The IUPAC name of (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one (CID 175924689) is (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one.
What is the SMILES notation for (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The canonical SMILES for (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one is COc1cc2c(c(OC)n1)[C@]1(O)C(=O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The InChIKey is GBUVBXOZRAIVJB-IKQMQHRKSA-N. The full InChI is InChI=1S/C27H27BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,32H,15H2,1-4H3/t19-,22-,26+,27+/m1/s1.
What are the key properties of (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one has a molecular weight of 539.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one is sourced from PubChem (CID 175924689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).