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

C27H23BrF2N2O5 — CID 129138464

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

[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 129138464) has the molecular formula C27H23BrF2N2O5 and a molecular weight of 573.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
• PubChem CID: 129138464
• Molecular Formula: C27H23BrF2N2O5
• Molecular Weight: 573.39 g/mol
• Exact Mass: 572.08
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C27H23BrF2N2O5/c1-36-18-11-31-12-19-22(18)26(35)23(33)20(24(34)32-13-25(29,30)14-32)21(15-5-3-2-4-6-15)27(26,37-19)16-7-9-17(28)10-8-16/h2-12,20-21,23,33,35H,13-14H2,1H3/t20-,21-,23-,26+,27+/m1/s1
• InChIKey: XCPDTZCKGLXOGH-WFINZZCUSA-N
• XLogP: 3.58
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 129138464) is [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone.

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

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.

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

The InChIKey is XCPDTZCKGLXOGH-WFINZZCUSA-N. The full InChI is InChI=1S/C27H23BrF2N2O5/c1-36-18-11-31-12-19-22(18)26(35)23(33)20(24(34)32-13-25(29,30)14-32)21(15-5-3-2-4-6-15)27(26,37-19)16-7-9-17(28)10-8-16/h2-12,20-21,23,33,35H,13-14H2,1H3/t20-,21-,23-,26+,27+/m1/s1.

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

[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 573.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 129138464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).