(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid

C25H18BrClN2O5 — CID 129139152

IUPAC(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](C#N)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H18BrClN2O5/c1-33-22-21-17(11-18(27)29-22)34-25(14-7-9-15(26)10-8-14)20(13-5-3-2-4-6-13)19(23(30)31)16(12-28)24(21,25)32/h2-11,16,19-20,32H,1H3,(H,30,31)/t16-,19-,20+,24+,25-/m0/s1
InChIKeyLWYUREYMHNABGO-NYGMSOKTSA-N
MW541.79 g/mol
LogP4.62
Rot. Bonds4

About (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid

(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 129139152) has the molecular formula C25H18BrClN2O5 and a molecular weight of 541.79 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
PubChem CID129139152
Molecular FormulaC25H18BrClN2O5
Molecular Weight541.79 g/mol
Exact Mass540.01
IUPAC Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@@H](C#N)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H18BrClN2O5/c1-33-22-21-17(11-18(27)29-22)34-25(14-7-9-15(26)10-8-14)20(13-5-3-2-4-6-13)19(23(30)31)16(12-28)24(21,25)32/h2-11,16,19-20,32H,1H3,(H,30,31)/t16-,19-,20+,24+,25-/m0/s1
InChIKeyLWYUREYMHNABGO-NYGMSOKTSA-N
XLogP4.62
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
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 (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 129139152) is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is COc1nc(Cl)cc2c1[C@]1(O)[C@@H](C#N)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The InChIKey is LWYUREYMHNABGO-NYGMSOKTSA-N. The full InChI is InChI=1S/C25H18BrClN2O5/c1-33-22-21-17(11-18(27)29-22)34-25(14-7-9-15(26)10-8-14)20(13-5-3-2-4-6-13)19(23(30)31)16(12-28)24(21,25)32/h2-11,16,19-20,32H,1H3,(H,30,31)/t16-,19-,20+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 541.79 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 (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-3-cyano-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 129139152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).