[(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]-(3,3-difluoropyrrolidin-1-yl)methanone

C28H24BrClF2N2O5 — CID 129138507

IUPAC[(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]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H24BrClF2N2O5/c1-38-24-22-18(13-19(30)33-24)39-28(16-7-9-17(29)10-8-16)21(15-5-3-2-4-6-15)20(23(35)27(22,28)37)25(36)34-12-11-26(31,32)14-34/h2-10,13,20-21,23,35,37H,11-12,14H2,1H3/t20-,21-,23-,27+,28+/m1/s1
InChIKeyJGCMKZIWPSXQKQ-RXUODFSFSA-N
MW621.86 g/mol
LogP4.62
Rot. Bonds4

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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

[(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]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 129138507) has the molecular formula C28H24BrClF2N2O5 and a molecular weight of 621.86 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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID129138507
Molecular FormulaC28H24BrClF2N2O5
Molecular Weight621.86 g/mol
Exact Mass620.05
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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H24BrClF2N2O5/c1-38-24-22-18(13-19(30)33-24)39-28(16-7-9-17(29)10-8-16)21(15-5-3-2-4-6-15)20(23(35)27(22,28)37)25(36)34-12-11-26(31,32)14-34/h2-10,13,20-21,23,35,37H,11-12,14H2,1H3/t20-,21-,23-,27+,28+/m1/s1
InChIKeyJGCMKZIWPSXQKQ-RXUODFSFSA-N
XLogP4.62
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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]-(3,3-difluoropyrrolidin-1-yl)methanone with MolForge

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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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 129138507) 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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCC(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)-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]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is JGCMKZIWPSXQKQ-RXUODFSFSA-N. The full InChI is InChI=1S/C28H24BrClF2N2O5/c1-38-24-22-18(13-19(30)33-24)39-28(16-7-9-17(29)10-8-16)21(15-5-3-2-4-6-15)20(23(35)27(22,28)37)25(36)34-12-11-26(31,32)14-34/h2-10,13,20-21,23,35,37H,11-12,14H2,1H3/t20-,21-,23-,27+,28+/m1/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-trien-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[(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]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 621.86 g/mol, XLogP of 4.62, 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)-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]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 129138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).