(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C25H24FNO2 — CID 174225697

IUPAC(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(C1CCc3cc(C#Cc4cccc(F)c4)ccc31)C2
InChIInChI=1S/C25H24FNO2/c26-21-3-1-2-16(13-21)4-5-17-6-10-22-18(12-17)9-11-23(22)27-14-19-7-8-20(15-27)24(19)25(28)29/h1-3,6,10,12-13,19-20,23-24H,7-9,11,14-15H2,(H,28,29)/t19-,20+,23?,24?
InChIKeyZIKGBROTRHCZJZ-TUUBTQOTSA-N
MW389.47 g/mol
LogP4.26
Rot. Bonds2

About (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174225697) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174225697
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Name(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(C1CCc3cc(C#Cc4cccc(F)c4)ccc31)C2
InChIInChI=1S/C25H24FNO2/c26-21-3-1-2-16(13-21)4-5-17-6-10-22-18(12-17)9-11-23(22)27-14-19-7-8-20(15-27)24(19)25(28)29/h1-3,6,10,12-13,19-20,23-24H,7-9,11,14-15H2,(H,28,29)/t19-,20+,23?,24?
InChIKeyZIKGBROTRHCZJZ-TUUBTQOTSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 167135969
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 164560712
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 164560615
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 114086353
methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
CID 164560738
5-(2-phenylethynyl)-2,3-dihydro-1H-inden-1-ol
CID 171432789
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110399802
ethyl 1-[5-[2-(2,6-dichlorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-4-fluoro-2-methylpiperidine-4-carboxylate
CID 167135919

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 174225697) is (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)C1[C@@H]2CC[C@H]1CN(C1CCc3cc(C#Cc4cccc(F)c4)ccc31)C2.
What is the InChIKey of (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZIKGBROTRHCZJZ-TUUBTQOTSA-N. The full InChI is InChI=1S/C25H24FNO2/c26-21-3-1-2-16(13-21)4-5-17-6-10-22-18(12-17)9-11-23(22)27-14-19-7-8-20(15-27)24(19)25(28)29/h1-3,6,10,12-13,19-20,23-24H,7-9,11,14-15H2,(H,28,29)/t19-,20+,23?,24?.
What are the key properties of (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174225697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).