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

C29H28FN3O3 — CID 168960997

IUPAC2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOCCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C29H28FN3O3/c1-19-14-26-21(16-31-33(26)23-10-8-22(30)9-11-23)15-24(19)29-18-32(28(34)36-13-12-35-2)17-25(29)27(29)20-6-4-3-5-7-20/h3-11,14-16,25,27H,12-13,17-18H2,1-2H3/t25-,27-,29+/m0/s1
InChIKeyLSRHMXFJZDKEKL-MDZVADFISA-N
MW485.56 g/mol
LogP5.22
Rot. Bonds6

About 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168960997) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168960997
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOCCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C29H28FN3O3/c1-19-14-26-21(16-31-33(26)23-10-8-22(30)9-11-23)15-24(19)29-18-32(28(34)36-13-12-35-2)17-25(29)27(29)20-6-4-3-5-7-20/h3-11,14-16,25,27H,12-13,17-18H2,1-2H3/t25-,27-,29+/m0/s1
InChIKeyLSRHMXFJZDKEKL-MDZVADFISA-N
XLogP5.22
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (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 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168960997) is 2-methoxyethyl (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 2-methoxyethyl (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 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is COCCOC(=O)N1C[C@H]2[C@H](c3ccccc3)[C@@]2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LSRHMXFJZDKEKL-MDZVADFISA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-14-26-21(16-31-33(26)23-10-8-22(30)9-11-23)15-24(19)29-18-32(28(34)36-13-12-35-2)17-25(29)27(29)20-6-4-3-5-7-20/h3-11,14-16,25,27H,12-13,17-18H2,1-2H3/t25-,27-,29+/m0/s1.
What are the key properties of 2-methoxyethyl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
2-methoxyethyl (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 485.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (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 168960997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).