[(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

C28H25BrF2N2O5 — CID 129138626

IUPAC[(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
SMILESCOc1cncc2c1[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/C28H25BrF2N2O5/c1-37-19-13-32-14-20-23(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/h2-10,13-14,21-22,24,34,36H,11-12,15H2,1H3/t21-,22-,24-,27+,28+/m1/s1
InChIKeyIEOJRBUTKTYOTD-BIKHGDPZSA-N
MW587.42 g/mol
LogP3.97
Rot. Bonds4

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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone (PubChem CID 129138626) has the molecular formula C28H25BrF2N2O5 and a molecular weight of 587.42 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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone
PubChem CID129138626
Molecular FormulaC28H25BrF2N2O5
Molecular Weight587.42 g/mol
Exact Mass586.09
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-difluoropyrrolidin-1-yl)methanone
SMILESCOc1cncc2c1[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/C28H25BrF2N2O5/c1-37-19-13-32-14-20-23(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/h2-10,13-14,21-22,24,34,36H,11-12,15H2,1H3/t21-,22-,24-,27+,28+/m1/s1
InChIKeyIEOJRBUTKTYOTD-BIKHGDPZSA-N
XLogP3.97
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone (CID 129138626) 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-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone 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.
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-difluoropyrrolidin-1-yl)methanone?
The InChIKey is IEOJRBUTKTYOTD-BIKHGDPZSA-N. The full InChI is InChI=1S/C28H25BrF2N2O5/c1-37-19-13-32-14-20-23(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/h2-10,13-14,21-22,24,34,36H,11-12,15H2,1H3/t21-,22-,24-,27+,28+/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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone has a molecular weight of 587.42 g/mol, XLogP of 3.97, 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-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 129138626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).