methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C27H24FN3O2 — CID 169012506

IUPACmethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C27H24FN3O2/c1-17-12-24-19(14-29-31(24)21-10-8-20(28)9-11-21)13-22(17)27-16-30(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25H,15-16H2,1-2H3/t23-,25-,27+/m0/s1
InChIKeyRNJQXGXJSNOUIC-SCTDOJESSA-N
MW441.51 g/mol
LogP5.21
Rot. Bonds3

About methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169012506) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID169012506
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Namemethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C27H24FN3O2/c1-17-12-24-19(14-29-31(24)21-10-8-20(28)9-11-21)13-22(17)27-16-30(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25H,15-16H2,1-2H3/t23-,25-,27+/m0/s1
InChIKeyRNJQXGXJSNOUIC-SCTDOJESSA-N
XLogP5.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 169012506) is methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RNJQXGXJSNOUIC-SCTDOJESSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17-12-24-19(14-29-31(24)21-10-8-20(28)9-11-21)13-22(17)27-16-30(26(32)33-2)15-23(27)25(27)18-6-4-3-5-7-18/h3-14,23,25H,15-16H2,1-2H3/t23-,25-,27+/m0/s1.
What are the key properties of methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169012506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).