(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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride

C84H78Br3ClF6N6O16 — CID 159894531

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride

(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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride (PubChem CID 159894531) has the molecular formula C84H78Br3ClF6N6O16 and a molecular weight of 1816.73 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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride.

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride
• PubChem CID: 159894531
• Molecular Formula: C84H78Br3ClF6N6O16
• Molecular Weight: 1816.73 g/mol
• Exact Mass: 1812.26
• 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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.Cl.FC1(F)CCNC1
• InChI: InChI=1S/2C28H25BrF2N2O5.C24H20BrNO6.C4H7F2N.ClH/c2*1-37-19-13-32-14-20-23(19)27(36)24(34)21(25(35)33-12-11-26(30,31)15-33)22(16-5-3-2-4-6-16)28(27,38-20)17-7-9-18(29)10-8-17;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;5-4(6)1-2-7-3-4;/h2*2-10,13-14,21-22,24,34,36H,11-12,15H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);7H,1-3H2;1H/t2*21-,22-,24-,27+,28+;18-,19-,21-,23+,24+;;/m111../s1
• InChIKey: AUBJTVOYXSSGIZ-VTERLSQXSA-N
• XLogP: 12.16
• TPSA: 305.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.73
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride?

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride (CID 159894531) 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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride.

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride?

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.Cl.FC1(F)CCNC1.

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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride?

The InChIKey is AUBJTVOYXSSGIZ-VTERLSQXSA-N. The full InChI is InChI=1S/2C28H25BrF2N2O5.C24H20BrNO6.C4H7F2N.ClH/c2*1-37-19-13-32-14-20-23(19)27(36)24(34)21(25(35)33-12-11-26(30,31)15-33)22(16-5-3-2-4-6-16)28(27,38-20)17-7-9-18(29)10-8-17;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;5-4(6)1-2-7-3-4;/h2*2-10,13-14,21-22,24,34,36H,11-12,15H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);7H,1-3H2;1H/t2*21-,22-,24-,27+,28+;18-,19-,21-,23+,24+;;/m111../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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride?

(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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride has a molecular weight of 1816.73 g/mol, XLogP of 12.16, 12 rotatable bonds, 8 hydrogen bond donors, and 19 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-triene-4-carboxylic acid;bis([(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-difluoropyrrolidin-1-yl)methanone);3,3-difluoropyrrolidine;hydrochloride is sourced from PubChem (CID 159894531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).