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

C24H16ClF2NO5 — CID 129138889

IUPAC(2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27/h1-11,17-18,21,32H,(H,30,31)/t17-,18-,23+,24+/m1/s1
InChIKeyLRSRDCGDMSFAOQ-LFVIRAHLSA-N
MW471.84 g/mol
LogP4.22
Rot. Bonds4

About (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 129138889) has the molecular formula C24H16ClF2NO5 and a molecular weight of 471.84 g/mol. Its IUPAC name is (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 CID129138889
Molecular FormulaC24H16ClF2NO5
Molecular Weight471.84 g/mol
Exact Mass471.07
IUPAC Name(2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27/h1-11,17-18,21,32H,(H,30,31)/t17-,18-,23+,24+/m1/s1
InChIKeyLRSRDCGDMSFAOQ-LFVIRAHLSA-N
XLogP4.22
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2-hydroxy-3-oxo-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 (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 129138889) is (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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(C(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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 LRSRDCGDMSFAOQ-LFVIRAHLSA-N. The full InChI is InChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)20(29)17(22(30)31)18(12-4-2-1-3-5-12)24(23,33-16)14-8-6-13(7-9-14)21(26)27/h1-11,17-18,21,32H,(H,30,31)/t17-,18-,23+,24+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 471.84 g/mol, XLogP of 4.22, 4 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-(difluoromethyl)phenyl]-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 129138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).