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

C23H14BrClFNO5 — CID 129138834

IUPAC(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)C1(F)C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H14BrClFNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)21(26,20(29)30)19(28)22(23,31)18-16(32-23)10-15(25)11-27-18/h1-11,17,31H,(H,29,30)/t17-,21?,22+,23+/m1/s1
InChIKeyVQPGJBVBJSTVSJ-AQHFXRFSSA-N
MW518.72 g/mol
LogP4.13
Rot. Bonds3

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

(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138834) has the molecular formula C23H14BrClFNO5 and a molecular weight of 518.72 g/mol. Its IUPAC name is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138834
Molecular FormulaC23H14BrClFNO5
Molecular Weight518.72 g/mol
Exact Mass516.97
IUPAC Name(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)C1(F)C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H14BrClFNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)21(26,20(29)30)19(28)22(23,31)18-16(32-23)10-15(25)11-27-18/h1-11,17,31H,(H,29,30)/t17-,21?,22+,23+/m1/s1
InChIKeyVQPGJBVBJSTVSJ-AQHFXRFSSA-N
XLogP4.13
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138834) is (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-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 (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is O=C(O)C1(F)C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is VQPGJBVBJSTVSJ-AQHFXRFSSA-N. The full InChI is InChI=1S/C23H14BrClFNO5/c24-14-8-6-13(7-9-14)23-17(12-4-2-1-3-5-12)21(26,20(29)30)19(28)22(23,31)18-16(32-23)10-15(25)11-27-18/h1-11,17,31H,(H,29,30)/t17-,21?,22+,23+/m1/s1.
What are the key properties of (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-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 518.72 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-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 129138834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).