ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C25H24FNO2 — CID 164560606

IUPACethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(C3CCc4cc(C#Cc5cccc(F)c5)ccc43)C[C@@H]12
InChIInChI=1S/C25H24FNO2/c1-2-29-25(28)24-21-14-27(15-22(21)24)23-11-9-18-12-17(8-10-20(18)23)7-6-16-4-3-5-19(26)13-16/h3-5,8,10,12-13,21-24H,2,9,11,14-15H2,1H3/t21-,22+,23?,24?
InChIKeyQPOJSHYMYPWRQO-KFGJODCASA-N
MW389.47 g/mol
LogP3.95
Rot. Bonds3

About ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 164560606) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID164560606
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Nameethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(C3CCc4cc(C#Cc5cccc(F)c5)ccc43)C[C@@H]12
InChIInChI=1S/C25H24FNO2/c1-2-29-25(28)24-21-14-27(15-22(21)24)23-11-9-18-12-17(8-10-20(18)23)7-6-16-4-3-5-19(26)13-16/h3-5,8,10,12-13,21-24H,2,9,11,14-15H2,1H3/t21-,22+,23?,24?
InChIKeyQPOJSHYMYPWRQO-KFGJODCASA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 164560606) is ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2CN(C3CCc4cc(C#Cc5cccc(F)c5)ccc43)C[C@@H]12.
What is the InChIKey of ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QPOJSHYMYPWRQO-KFGJODCASA-N. The full InChI is InChI=1S/C25H24FNO2/c1-2-29-25(28)24-21-14-27(15-22(21)24)23-11-9-18-12-17(8-10-20(18)23)7-6-16-4-3-5-19(26)13-16/h3-5,8,10,12-13,21-24H,2,9,11,14-15H2,1H3/t21-,22+,23?,24?.
What are the key properties of ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 164560606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).