(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C28H26BrClF2N2O4 — CID 129138436

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H26BrClF2N2O4/c1-37-25-23-20(13-21(30)33-25)38-28(17-7-9-18(29)10-8-17)22(16-5-3-2-4-6-16)19(24(35)27(23,28)36)14-34-12-11-26(31,32)15-34/h2-10,13,19,22,24,35-36H,11-12,14-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1
InChIKeyWHBUVGXMCUVJCJ-BVGNYRDYSA-N
MW607.88 g/mol
LogP5.10
Rot. Bonds5

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138436) has the molecular formula C28H26BrClF2N2O4 and a molecular weight of 607.88 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129138436
Molecular FormulaC28H26BrClF2N2O4
Molecular Weight607.88 g/mol
Exact Mass606.07
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H26BrClF2N2O4/c1-37-25-23-20(13-21(30)33-25)38-28(17-7-9-18(29)10-8-17)22(16-5-3-2-4-6-16)19(24(35)27(23,28)36)14-34-12-11-26(31,32)15-34/h2-10,13,19,22,24,35-36H,11-12,14-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1
InChIKeyWHBUVGXMCUVJCJ-BVGNYRDYSA-N
XLogP5.10
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138436) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCC(F)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is WHBUVGXMCUVJCJ-BVGNYRDYSA-N. The full InChI is InChI=1S/C28H26BrClF2N2O4/c1-37-25-23-20(13-21(30)33-25)38-28(17-7-9-18(29)10-8-17)22(16-5-3-2-4-6-16)19(24(35)27(23,28)36)14-34-12-11-26(31,32)15-34/h2-10,13,19,22,24,35-36H,11-12,14-15H2,1H3/t19-,22-,24-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 607.88 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).