(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C23H26FNO4 — CID 51503372

IUPAC(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESO[C@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)CCO2
InChIInChI=1S/C23H26FNO4/c24-17-2-4-22-18(12-17)19(26)13-23(29-22)6-8-25(9-7-23)14-20(27)15-1-3-21-16(11-15)5-10-28-21/h1-4,11-12,19-20,26-27H,5-10,13-14H2/t19-,20+/m0/s1
InChIKeyQEDMVXOTLSBWFV-VQTJNVASSA-N
MW399.46 g/mol
LogP3.14
Rot. Bonds3

About (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51503372) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51503372
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESO[C@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)CCO2
InChIInChI=1S/C23H26FNO4/c24-17-2-4-22-18(12-17)19(26)13-23(29-22)6-8-25(9-7-23)14-20(27)15-1-3-21-16(11-15)5-10-28-21/h1-4,11-12,19-20,26-27H,5-10,13-14H2/t19-,20+/m0/s1
InChIKeyQEDMVXOTLSBWFV-VQTJNVASSA-N
XLogP3.14
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1'-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92571797
(4R)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503586
6-fluoro-1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955217
(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92576668
N-[4-[(1R)-2-[(4R)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1-hydroxyethyl]phenyl]cyclopropanecarboxamide
CID 92569824
(4R)-1'-[(2R)-2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51503826
(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 92571800
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966092
(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502250
N-[5-[(1R)-2-[(4R)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1-hydroxyethyl]-2-methoxyphenyl]acetamide
CID 92550566

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51503372) is (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is O[C@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)CCO2.
What is the InChIKey of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is QEDMVXOTLSBWFV-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26FNO4/c24-17-2-4-22-18(12-17)19(26)13-23(29-22)6-8-25(9-7-23)14-20(27)15-1-3-21-16(11-15)5-10-28-21/h1-4,11-12,19-20,26-27H,5-10,13-14H2/t19-,20+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 399.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51503372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).