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

C24H17ClFNO5 — CID 129150474

IUPACmethyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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]1[C@@H](c2ccccc2)[C@]2(c3ccc(F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H17ClFNO5/c1-31-21(28)19-18(13-5-3-2-4-6-13)24(14-7-9-16(26)10-8-14)22(29)23(19,30)20-17(32-24)11-15(25)12-27-20/h2-12,18-19,30H,1H3/t18-,19-,23-,24+/m1/s1
InChIKeyQBKRYNCUNLHPIT-XUFREYRYSA-N
MW453.85 g/mol
LogP3.51
Rot. Bonds3

About methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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 129150474) has the molecular formula C24H17ClFNO5 and a molecular weight of 453.85 g/mol. Its IUPAC name is methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID129150474
Molecular FormulaC24H17ClFNO5
Molecular Weight453.85 g/mol
Exact Mass453.08
IUPAC Namemethyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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]1[C@@H](c2ccccc2)[C@]2(c3ccc(F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H17ClFNO5/c1-31-21(28)19-18(13-5-3-2-4-6-13)24(14-7-9-16(26)10-8-14)22(29)23(19,30)20-17(32-24)11-15(25)12-27-20/h2-12,18-19,30H,1H3/t18-,19-,23-,24+/m1/s1
InChIKeyQBKRYNCUNLHPIT-XUFREYRYSA-N
XLogP3.51
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 129150474) is methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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]1[C@@H](c2ccccc2)[C@]2(c3ccc(F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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 QBKRYNCUNLHPIT-XUFREYRYSA-N. The full InChI is InChI=1S/C24H17ClFNO5/c1-31-21(28)19-18(13-5-3-2-4-6-13)24(14-7-9-16(26)10-8-14)22(29)23(19,30)20-17(32-24)11-15(25)12-27-20/h2-12,18-19,30H,1H3/t18-,19-,23-,24+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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 453.85 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11S)-5-chloro-9-(4-fluorophenyl)-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 129150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).