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

C28H26FN3O2 — CID 168961075

IUPACethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C28H26FN3O2/c1-3-34-27(33)31-16-24-26(19-7-5-4-6-8-19)28(24,17-31)23-14-20-15-30-32(25(20)13-18(23)2)22-11-9-21(29)10-12-22/h4-15,24,26H,3,16-17H2,1-2H3/t24-,26-,28+/m0/s1
InChIKeyHLXVRPJMAPRHJC-GYGTVUFYSA-N
MW455.53 g/mol
LogP5.60
Rot. Bonds4

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

ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168961075) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168961075
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Nameethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C28H26FN3O2/c1-3-34-27(33)31-16-24-26(19-7-5-4-6-8-19)28(24,17-31)23-14-20-15-30-32(25(20)13-18(23)2)22-11-9-21(29)10-12-22/h4-15,24,26H,3,16-17H2,1-2H3/t24-,26-,28+/m0/s1
InChIKeyHLXVRPJMAPRHJC-GYGTVUFYSA-N
XLogP5.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

US11787780, Example 32
CID 163589853
US11787780, Example 330
CID 166916224
US11787780, Example 325
CID 166916245
US11787780, Example 328
CID 166916304
US11787780, Example 103
CID 166916437
US11787780, Example 174
CID 166916674
US11787780, Example 163
CID 166916862
US11787780, Example 16
CID 166917126
US11787780, Example 191
CID 166917305
US11787780, Example 190
CID 166917310
US11787780, Example 194
CID 166917312
US11787780, Example 20
CID 166917319

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168961075) is ethyl (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 ethyl (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 ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is HLXVRPJMAPRHJC-GYGTVUFYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-3-34-27(33)31-16-24-26(19-7-5-4-6-8-19)28(24,17-31)23-14-20-15-30-32(25(20)13-18(23)2)22-11-9-21(29)10-12-22/h4-15,24,26H,3,16-17H2,1-2H3/t24-,26-,28+/m0/s1.
What are the key properties of ethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
ethyl (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 455.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 168961075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).