(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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride

C87H84Br3ClF6N6O16 — CID 158564573

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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride (PubChem CID 158564573) has the molecular formula C87H84Br3ClF6N6O16 and a molecular weight of 1858.81 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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride
• PubChem CID: 158564573
• Molecular Formula: C87H84Br3ClF6N6O16
• Molecular Weight: 1858.81 g/mol
• Exact Mass: 1854.31
• 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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[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)CCNCC1
• InChI: InChI=1S/2C29H27BrF2N2O5.C24H20BrNO6.C5H9F2N.ClH/c2*1-38-20-15-33-16-21-24(20)28(37)25(35)22(26(36)34-13-11-27(31,32)12-14-34)23(17-5-3-2-4-6-17)29(28,39-21)18-7-9-19(30)10-8-18;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;6-5(7)1-3-8-4-2-5;/h2*2-10,15-16,22-23,25,35,37H,11-14H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);8H,1-4H2;1H/t2*22-,23-,25-,28+,29+;18-,19-,21-,23+,24+;;/m111../s1
• InChIKey: YMFKWTIPIBMBAG-PXRGUNEISA-N
• XLogP: 13.34
• TPSA: 305.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.81
LogP ≤ 5	13.34
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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride (CID 158564573) 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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)CC3)[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)CCNCC1.

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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride?

The InChIKey is YMFKWTIPIBMBAG-PXRGUNEISA-N. The full InChI is InChI=1S/2C29H27BrF2N2O5.C24H20BrNO6.C5H9F2N.ClH/c2*1-38-20-15-33-16-21-24(20)28(37)25(35)22(26(36)34-13-11-27(31,32)12-14-34)23(17-5-3-2-4-6-17)29(28,39-21)18-7-9-19(30)10-8-18;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;6-5(7)1-3-8-4-2-5;/h2*2-10,15-16,22-23,25,35,37H,11-14H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);8H,1-4H2;1H/t2*22-,23-,25-,28+,29+;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride has a molecular weight of 1858.81 g/mol, XLogP of 13.34, 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]-(4,4-difluoropiperidin-1-yl)methanone);4,4-difluoropiperidine;hydrochloride is sourced from PubChem (CID 158564573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).