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

C25H21F2NO6 — CID 129138448

IUPAC(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H21F2NO6/c1-33-16-11-28-12-17-20(16)24(32)21(29)18(23(30)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,29,32H,1H3,(H,30,31)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyUBPRSFOXYLUJTE-FGDBOXLNSA-N
MW469.44 g/mol
LogP3.36
Rot. Bonds5

About (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid

(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 129138448) has the molecular formula C25H21F2NO6 and a molecular weight of 469.44 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
PubChem CID129138448
Molecular FormulaC25H21F2NO6
Molecular Weight469.44 g/mol
Exact Mass469.13
IUPAC Name(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H21F2NO6/c1-33-16-11-28-12-17-20(16)24(32)21(29)18(23(30)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,29,32H,1H3,(H,30,31)/t18-,19-,21-,24+,25+/m1/s1
InChIKeyUBPRSFOXYLUJTE-FGDBOXLNSA-N
XLogP3.36
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 129138448) is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The InChIKey is UBPRSFOXYLUJTE-FGDBOXLNSA-N. The full InChI is InChI=1S/C25H21F2NO6/c1-33-16-11-28-12-17-20(16)24(32)21(29)18(23(30)31)19(13-5-3-2-4-6-13)25(24,34-17)15-9-7-14(8-10-15)22(26)27/h2-12,18-19,21-22,29,32H,1H3,(H,30,31)/t18-,19-,21-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 469.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 129138448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).