(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H20BrNO6 — CID 129138700

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCOc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O
InChIInChI=1S/C24H20BrNO6/c1-31-16-11-17-20(26-12-16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23+,24+/m1/s1
InChIKeyFCDXYZFNNKOKGX-CLODTNMZSA-N
MW498.33 g/mol
LogP3.19
Rot. Bonds4

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138700) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138700
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCOc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O
InChIInChI=1S/C24H20BrNO6/c1-31-16-11-17-20(26-12-16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23+,24+/m1/s1
InChIKeyFCDXYZFNNKOKGX-CLODTNMZSA-N
XLogP3.19
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid 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-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138700) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is COc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is FCDXYZFNNKOKGX-CLODTNMZSA-N. The full InChI is InChI=1S/C24H20BrNO6/c1-31-16-11-17-20(26-12-16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23+,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 498.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 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-10-methoxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129138700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).