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

C24H16ClF2NO5 — CID 129138572

IUPAC(1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)18(21(29)30)17(12-4-2-1-3-5-12)24(33-16,22(23)31)14-8-6-13(7-9-14)20(26)27/h1-11,17-18,20,32H,(H,29,30)/t17-,18-,23-,24-/m1/s1
InChIKeyFFKZPTLWNPBBPN-MCJPXMOYSA-N
MW471.84 g/mol
LogP4.22
Rot. Bonds4

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

(1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 129138572) has the molecular formula C24H16ClF2NO5 and a molecular weight of 471.84 g/mol. Its IUPAC name is (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID129138572
Molecular FormulaC24H16ClF2NO5
Molecular Weight471.84 g/mol
Exact Mass471.07
IUPAC Name(1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)18(21(29)30)17(12-4-2-1-3-5-12)24(33-16,22(23)31)14-8-6-13(7-9-14)20(26)27/h1-11,17-18,20,32H,(H,29,30)/t17-,18-,23-,24-/m1/s1
InChIKeyFFKZPTLWNPBBPN-MCJPXMOYSA-N
XLogP4.22
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 129138572) is (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is FFKZPTLWNPBBPN-MCJPXMOYSA-N. The full InChI is InChI=1S/C24H16ClF2NO5/c25-15-10-16-19(28-11-15)23(32)18(21(29)30)17(12-4-2-1-3-5-12)24(33-16,22(23)31)14-8-6-13(7-9-14)20(26)27/h1-11,17-18,20,32H,(H,29,30)/t17-,18-,23-,24-/m1/s1.
What are the key properties of (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 471.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-5-chloro-9-[4-(difluoromethyl)phenyl]-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 129138572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).