(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C22H25F2NO3 — CID 51502250

IUPAC(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(F)c(F)c3)CC1)O2
InChIInChI=1S/C22H25F2NO3/c1-14-2-5-21-16(10-14)19(26)12-22(28-21)6-8-25(9-7-22)13-20(27)15-3-4-17(23)18(24)11-15/h2-5,10-11,19-20,26-27H,6-9,12-13H2,1H3/t19-,20-/m1/s1
InChIKeyWAINOKZUJMAMQA-WOJBJXKFSA-N
MW389.44 g/mol
LogP3.66
Rot. Bonds3

About (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51502250) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51502250
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(F)c(F)c3)CC1)O2
InChIInChI=1S/C22H25F2NO3/c1-14-2-5-21-16(10-14)19(26)12-22(28-21)6-8-25(9-7-22)13-20(27)15-3-4-17(23)18(24)11-15/h2-5,10-11,19-20,26-27H,6-9,12-13H2,1H3/t19-,20-/m1/s1
InChIKeyWAINOKZUJMAMQA-WOJBJXKFSA-N
XLogP3.66
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
(4S)-1'-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502176
(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501934
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503586
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503752
(4R)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486
(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677605
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503568

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51502250) is (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc(F)c(F)c3)CC1)O2.
What is the InChIKey of (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is WAINOKZUJMAMQA-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-14-2-5-21-16(10-14)19(26)12-22(28-21)6-8-25(9-7-22)13-20(27)15-3-4-17(23)18(24)11-15/h2-5,10-11,19-20,26-27H,6-9,12-13H2,1H3/t19-,20-/m1/s1.
What are the key properties of (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 389.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51502250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).