(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

C25H19F2NO6 — CID 129139315

IUPAC(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
SMILESCOc1cncc2c1[C@@]1(O)C(=O)[C@](c3ccc(C(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H19F2NO6/c1-33-16-11-28-12-17-19(16)24(32)20(22(29)30)18(13-5-3-2-4-6-13)25(34-17,23(24)31)15-9-7-14(8-10-15)21(26)27/h2-12,18,20-21,32H,1H3,(H,29,30)/t18-,20-,24+,25-/m1/s1
InChIKeyQFJMSBHMXMJSNO-AGSDZNCPSA-N
MW467.42 g/mol
LogP3.57
Rot. Bonds5

About (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (PubChem CID 129139315) has the molecular formula C25H19F2NO6 and a molecular weight of 467.42 g/mol. Its IUPAC name is (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
PubChem CID129139315
Molecular FormulaC25H19F2NO6
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
SMILESCOc1cncc2c1[C@@]1(O)C(=O)[C@](c3ccc(C(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H19F2NO6/c1-33-16-11-28-12-17-19(16)24(32)20(22(29)30)18(13-5-3-2-4-6-13)25(34-17,23(24)31)15-9-7-14(8-10-15)21(26)27/h2-12,18,20-21,32H,1H3,(H,29,30)/t18-,20-,24+,25-/m1/s1
InChIKeyQFJMSBHMXMJSNO-AGSDZNCPSA-N
XLogP3.57
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The IUPAC name of (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (CID 129139315) is (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The canonical SMILES for (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is COc1cncc2c1[C@@]1(O)C(=O)[C@](c3ccc(C(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The InChIKey is QFJMSBHMXMJSNO-AGSDZNCPSA-N. The full InChI is InChI=1S/C25H19F2NO6/c1-33-16-11-28-12-17-19(16)24(32)20(22(29)30)18(13-5-3-2-4-6-13)25(34-17,23(24)31)15-9-7-14(8-10-15)21(26)27/h2-12,18,20-21,32H,1H3,(H,29,30)/t18-,20-,24+,25-/m1/s1.
What are the key properties of (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
(1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid has a molecular weight of 467.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is sourced from PubChem (CID 129139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).