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

C23H15ClFNO5 — CID 129138874

IUPAC(2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H15ClFNO5/c24-14-10-16-19(26-11-14)22(30)20(27)17(21(28)29)18(12-4-2-1-3-5-12)23(22,31-16)13-6-8-15(25)9-7-13/h1-11,17-18,30H,(H,28,29)/t17-,18-,22+,23+/m1/s1
InChIKeyYQKGVFCJJXLEBO-GIHONLOASA-N
MW439.83 g/mol
LogP3.42
Rot. Bonds3

About (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 129138874) has the molecular formula C23H15ClFNO5 and a molecular weight of 439.83 g/mol. Its IUPAC name is (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 CID129138874
Molecular FormulaC23H15ClFNO5
Molecular Weight439.83 g/mol
Exact Mass439.06
IUPAC Name(2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H15ClFNO5/c24-14-10-16-19(26-11-14)22(30)20(27)17(21(28)29)18(12-4-2-1-3-5-12)23(22,31-16)13-6-8-15(25)9-7-13/h1-11,17-18,30H,(H,28,29)/t17-,18-,22+,23+/m1/s1
InChIKeyYQKGVFCJJXLEBO-GIHONLOASA-N
XLogP3.42
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.42
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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 129138874) is (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 YQKGVFCJJXLEBO-GIHONLOASA-N. The full InChI is InChI=1S/C23H15ClFNO5/c24-14-10-16-19(26-11-14)22(30)20(27)17(21(28)29)18(12-4-2-1-3-5-12)23(22,31-16)13-6-8-15(25)9-7-13/h1-11,17-18,30H,(H,28,29)/t17-,18-,22+,23+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 439.83 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-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 129138874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).