(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane

C87H74Br3Cl3F6N6O16 — CID 159304098

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane (PubChem CID 159304098) has the molecular formula C87H74Br3Cl3F6N6O16 and a molecular weight of 1919.63 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane
• PubChem CID: 159304098
• Molecular Formula: C87H74Br3Cl3F6N6O16
• Molecular Weight: 1919.63 g/mol
• Exact Mass: 1914.17
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane
• SMILES: COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.FC1(F)CC12CCN2
• InChI: InChI=1S/2C29H24BrClF2N2O5.C24H19BrClNO6.C5H7F2N/c2*1-39-24-22-18(13-19(31)34-24)40-29(16-7-9-17(30)10-8-16)21(15-5-3-2-4-6-15)20(23(36)28(22,29)38)25(37)35-12-11-26(35)14-27(26,32)33;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31;6-5(7)3-4(5)1-2-8-4/h2*2-10,13,20-21,23,36,38H,11-12,14H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30);8H,1-3H2/t2*20-,21-,23-,26?,28+,29+;17-,18-,20-,23+,24+;/m111./s1
• InChIKey: LBRTWSSYUFLHRZ-UUUOAWPTSA-N
• XLogP: 14.13
• TPSA: 305.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.63
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane (CID 159304098) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC34CC4(F)F)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.FC1(F)CC12CCN2.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane?

The InChIKey is LBRTWSSYUFLHRZ-UUUOAWPTSA-N. The full InChI is InChI=1S/2C29H24BrClF2N2O5.C24H19BrClNO6.C5H7F2N/c2*1-39-24-22-18(13-19(31)34-24)40-29(16-7-9-17(30)10-8-16)21(15-5-3-2-4-6-15)20(23(36)28(22,29)38)25(37)35-12-11-26(35)14-27(26,32)33;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31;6-5(7)3-4(5)1-2-8-4/h2*2-10,13,20-21,23,36,38H,11-12,14H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30);8H,1-3H2/t2*20-,21-,23-,26?,28+,29+;17-,18-,20-,23+,24+;/m111./s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane?

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane has a molecular weight of 1919.63 g/mol, XLogP of 14.13, 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)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;bis([(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-(2,2-difluoro-4-azaspiro[2.3]hexan-4-yl)methanone);2,2-difluoro-4-azaspiro[2.3]hexane is sourced from PubChem (CID 159304098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).