(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C24H18BrNO6 — CID 129139040

IUPAC(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCOc1cnc2c(c1)OC1(c3ccc(Br)cc3)C(=O)[C@@]2(O)[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C24H18BrNO6/c1-31-16-11-17-20(26-12-16)23(30)19(21(27)28)18(13-5-3-2-4-6-13)24(32-17,22(23)29)14-7-9-15(25)10-8-14/h2-12,18-19,30H,1H3,(H,27,28)/t18-,19-,23-,24?/m1/s1
InChIKeySVYJAHJCBFDJHJ-PUAMLMSNSA-N
MW496.31 g/mol
LogP3.40
Rot. Bonds4

About (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 129139040) has the molecular formula C24H18BrNO6 and a molecular weight of 496.31 g/mol. Its IUPAC name is (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID129139040
Molecular FormulaC24H18BrNO6
Molecular Weight496.31 g/mol
Exact Mass495.03
IUPAC Name(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCOc1cnc2c(c1)OC1(c3ccc(Br)cc3)C(=O)[C@@]2(O)[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C24H18BrNO6/c1-31-16-11-17-20(26-12-16)23(30)19(21(27)28)18(13-5-3-2-4-6-13)24(32-17,22(23)29)14-7-9-15(25)10-8-14/h2-12,18-19,30H,1H3,(H,27,28)/t18-,19-,23-,24?/m1/s1
InChIKeySVYJAHJCBFDJHJ-PUAMLMSNSA-N
XLogP3.40
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 129139040) is (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is COc1cnc2c(c1)OC1(c3ccc(Br)cc3)C(=O)[C@@]2(O)[C@@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is SVYJAHJCBFDJHJ-PUAMLMSNSA-N. The full InChI is InChI=1S/C24H18BrNO6/c1-31-16-11-17-20(26-12-16)23(30)19(21(27)28)18(13-5-3-2-4-6-13)24(32-17,22(23)29)14-7-9-15(25)10-8-14/h2-12,18-19,30H,1H3,(H,27,28)/t18-,19-,23-,24?/m1/s1.
What are the key properties of (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 496.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 129139040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).