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 129139168

IUPAC6-[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
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)O)C(c3ccccc3)C1(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)
InChIKeyUBPRSFOXYLUJTE-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.36
Rot. Bonds5

About 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

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 129139168) has the molecular formula C25H21F2NO6 and a molecular weight of 469.44 g/mol. Its IUPAC name is 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 Name6-[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 CID129139168
Molecular FormulaC25H21F2NO6
Molecular Weight469.44 g/mol
Exact Mass469.13
IUPAC Name6-[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
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)O)C(c3ccccc3)C1(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)
InChIKeyUBPRSFOXYLUJTE-UHFFFAOYSA-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 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 129139168) is 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 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 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 COc1cncc2c1C1(O)C(O)C(C(=O)O)C(c3ccccc3)C1(c1ccc(C(F)F)cc1)O2.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 129139168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).