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

C25H20ClF2NO6 — CID 129138500

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H20ClF2NO6/c1-34-22-19-15(11-16(26)29-22)35-25(14-9-7-13(8-10-14)21(27)28)18(12-5-3-2-4-6-12)17(23(31)32)20(30)24(19,25)33/h2-11,17-18,20-21,30,33H,1H3,(H,31,32)/t17-,18-,20-,24+,25+/m1/s1
InChIKeyQXAOYTJUQVEPLS-BMKOKHFXSA-N
MW503.89 g/mol
LogP4.02
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 129138500) has the molecular formula C25H20ClF2NO6 and a molecular weight of 503.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
PubChem CID129138500
Molecular FormulaC25H20ClF2NO6
Molecular Weight503.89 g/mol
Exact Mass503.09
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)F)cc1)O2
InChIInChI=1S/C25H20ClF2NO6/c1-34-22-19-15(11-16(26)29-22)35-25(14-9-7-13(8-10-14)21(27)28)18(12-5-3-2-4-6-12)17(23(31)32)20(30)24(19,25)33/h2-11,17-18,20-21,30,33H,1H3,(H,31,32)/t17-,18-,20-,24+,25+/m1/s1
InChIKeyQXAOYTJUQVEPLS-BMKOKHFXSA-N
XLogP4.02
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.89
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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 (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 129138500) is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-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)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is COc1nc(Cl)cc2c1[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)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
The InChIKey is QXAOYTJUQVEPLS-BMKOKHFXSA-N. The full InChI is InChI=1S/C25H20ClF2NO6/c1-34-22-19-15(11-16(26)29-22)35-25(14-9-7-13(8-10-14)21(27)28)18(12-5-3-2-4-6-12)17(23(31)32)20(30)24(19,25)33/h2-11,17-18,20-21,30,33H,1H3,(H,31,32)/t17-,18-,20-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid?
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 503.89 g/mol, XLogP of 4.02, 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)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 129138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).