methyl (1R,11R)-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-carboxylate

C25H18ClF2NO5 — CID 129150537

IUPACmethyl (1R,11R)-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-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H18ClF2NO5/c1-33-22(30)19-18(13-5-3-2-4-6-13)25(15-9-7-14(8-10-15)21(27)28)23(31)24(19,32)20-17(34-25)11-16(26)12-29-20/h2-12,18-19,21,32H,1H3/t18?,19-,24+,25?/m0/s1
InChIKeyYQMXWDDEHDHCKZ-KFOGVJCHSA-N
MW485.87 g/mol
LogP4.30
Rot. Bonds4

About methyl (1R,11R)-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-carboxylate

methyl (1R,11R)-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-carboxylate (PubChem CID 129150537) has the molecular formula C25H18ClF2NO5 and a molecular weight of 485.87 g/mol. Its IUPAC name is methyl (1R,11R)-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-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11R)-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-carboxylate
PubChem CID129150537
Molecular FormulaC25H18ClF2NO5
Molecular Weight485.87 g/mol
Exact Mass485.08
IUPAC Namemethyl (1R,11R)-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-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H18ClF2NO5/c1-33-22(30)19-18(13-5-3-2-4-6-13)25(15-9-7-14(8-10-15)21(27)28)23(31)24(19,32)20-17(34-25)11-16(26)12-29-20/h2-12,18-19,21,32H,1H3/t18?,19-,24+,25?/m0/s1
InChIKeyYQMXWDDEHDHCKZ-KFOGVJCHSA-N
XLogP4.30
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,11R)-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R)-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-carboxylate?
The IUPAC name of methyl (1R,11R)-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-carboxylate (CID 129150537) is methyl (1R,11R)-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-carboxylate.
What is the SMILES notation for methyl (1R,11R)-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-carboxylate?
The canonical SMILES for methyl (1R,11R)-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-carboxylate is COC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,11R)-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-carboxylate?
The InChIKey is YQMXWDDEHDHCKZ-KFOGVJCHSA-N. The full InChI is InChI=1S/C25H18ClF2NO5/c1-33-22(30)19-18(13-5-3-2-4-6-13)25(15-9-7-14(8-10-15)21(27)28)23(31)24(19,32)20-17(34-25)11-16(26)12-29-20/h2-12,18-19,21,32H,1H3/t18?,19-,24+,25?/m0/s1.
What are the key properties of methyl (1R,11R)-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-carboxylate?
methyl (1R,11R)-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-carboxylate has a molecular weight of 485.87 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11R)-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-carboxylate is sourced from PubChem (CID 129150537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).