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

C23H17ClFNO5 — CID 129138656

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H17ClFNO5/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/h1-11,17-18,20,27,30H,(H,28,29)/t17-,18-,20-,22+,23+/m1/s1
InChIKeyLCESEBNTGFZDJN-DCPIRQFCSA-N
MW441.84 g/mol
LogP3.21
Rot. Bonds3

About (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138656) has the molecular formula C23H17ClFNO5 and a molecular weight of 441.84 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138656
Molecular FormulaC23H17ClFNO5
Molecular Weight441.84 g/mol
Exact Mass441.08
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H17ClFNO5/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/h1-11,17-18,20,27,30H,(H,28,29)/t17-,18-,20-,22+,23+/m1/s1
InChIKeyLCESEBNTGFZDJN-DCPIRQFCSA-N
XLogP3.21
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138656) is (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is LCESEBNTGFZDJN-DCPIRQFCSA-N. The full InChI is InChI=1S/C23H17ClFNO5/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/h1-11,17-18,20,27,30H,(H,28,29)/t17-,18-,20-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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 441.84 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-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 129138656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).