5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]

C24H31FN2O — CID 58815742

IUPAC5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]
SMILESCOCCN1CC2(CCN(C[C@H]3CC45C[C@@H]4C=C[C@H]35)CC2)c2cc(F)ccc21
InChIInChI=1S/C24H31FN2O/c1-28-11-10-27-16-23(21-12-19(25)3-5-22(21)27)6-8-26(9-7-23)15-17-13-24-14-18(24)2-4-20(17)24/h2-5,12,17-18,20H,6-11,13-16H2,1H3/t17-,18+,20-,24?/m1/s1
InChIKeyROQBLPUXFOFOBY-CXFIUDIKSA-N
MW382.52 g/mol
LogP3.84
Rot. Bonds5

About 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]

5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] (PubChem CID 58815742) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]
PubChem CID58815742
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]
SMILESCOCCN1CC2(CCN(C[C@H]3CC45C[C@@H]4C=C[C@H]35)CC2)c2cc(F)ccc21
InChIInChI=1S/C24H31FN2O/c1-28-11-10-27-16-23(21-12-19(25)3-5-22(21)27)6-8-26(9-7-23)15-17-13-24-14-18(24)2-4-20(17)24/h2-5,12,17-18,20H,6-11,13-16H2,1H3/t17-,18+,20-,24?/m1/s1
InChIKeyROQBLPUXFOFOBY-CXFIUDIKSA-N
XLogP3.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] with MolForge

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Related Compounds

5-fluoro-1-(2-methoxyethyl)-1'-(8-tricyclo[4.3.0.01,3]nonanyl)spiro[2H-indole-3,4'-piperidine]
CID 58815607
[5-fluoro-1-(2-methoxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(3-methylcyclobutyl)methanone
CID 131682012
1'-[[(2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluoro-1-propylspiro[2H-indole-3,4'-piperidine];molecular hydrogen
CID 158741747
5-fluoro-1-(2-methoxyethyl)-1'-(3-methylidenecycloheptyl)spiro[2H-indole-3,4'-piperidine]
CID 89379517
N-[(1S)-6-fluoro-1'-(7-tricyclo[4.2.0.01,3]oct-4-enylmethyl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1-yl]acetamide;molecular hydrogen
CID 159014999
2-fluoroethyl 4-[5-fluoro-1-(2-methoxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433336
1-[1'-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
CID 59614262
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methoxyphenyl)methanone
CID 11246409
1-[1'-(2-bicyclo[2.2.2]octanylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
CID 59433070
1'-(cyclopropylmethyl)-5-fluoro-N-(3-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59004167
(5R)-2-[(2,5-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42377378
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluorophenyl)methanone
CID 59003926

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] (CID 58815742) is 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] is COCCN1CC2(CCN(C[C@H]3CC45C[C@@H]4C=C[C@H]35)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]?
The InChIKey is ROQBLPUXFOFOBY-CXFIUDIKSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-28-11-10-27-16-23(21-12-19(25)3-5-22(21)27)6-8-26(9-7-23)15-17-13-24-14-18(24)2-4-20(17)24/h2-5,12,17-18,20H,6-11,13-16H2,1H3/t17-,18+,20-,24?/m1/s1.
What are the key properties of 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine]?
5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] has a molecular weight of 382.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methoxyethyl)-1'-[[(3R,6R,7S)-7-tricyclo[4.2.0.01,3]oct-4-enyl]methyl]spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 58815742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).