2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde

C22H24FNO4 — CID 42602332

IUPAC2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde
SMILESO=Cc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H24FNO4/c23-18-5-6-21-17(11-18)12-22(28-21)7-9-24(10-8-22)13-19(26)15-27-20-4-2-1-3-16(20)14-25/h1-6,11,14,19,26H,7-10,12-13,15H2/t19-/m0/s1
InChIKeyNBKWYLQCOVGOIR-IBGZPJMESA-N
MW385.44 g/mol
LogP2.85
Rot. Bonds6

About 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde

2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde (PubChem CID 42602332) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde
PubChem CID42602332
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde
SMILESO=Cc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C22H24FNO4/c23-18-5-6-21-17(11-18)12-22(28-21)7-9-24(10-8-22)13-19(26)15-27-20-4-2-1-3-16(20)14-25/h1-6,11,14,19,26H,7-10,12-13,15H2/t19-/m0/s1
InChIKeyNBKWYLQCOVGOIR-IBGZPJMESA-N
XLogP2.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68817380
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68958815
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10094212
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide
CID 68963453
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
[4-fluoro-2-[(2R)-2-hydroxy-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 68958920
[N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate
CID 87636289
[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 69018158

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde?
The IUPAC name of 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde (CID 42602332) is 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde.
What is the SMILES notation for 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde?
The canonical SMILES for 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde is O=Cc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde?
The InChIKey is NBKWYLQCOVGOIR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FNO4/c23-18-5-6-21-17(11-18)12-22(28-21)7-9-24(10-8-22)13-19(26)15-27-20-4-2-1-3-16(20)14-25/h1-6,11,14,19,26H,7-10,12-13,15H2/t19-/m0/s1.
What are the key properties of 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde?
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde has a molecular weight of 385.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzaldehyde is sourced from PubChem (CID 42602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).