(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

C24H28FNO5 — CID 92571797

IUPAC(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
SMILESO[C@@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28FNO5/c25-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-26(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,27-28H,1,6-11,14-15H2/t19-,20-/m0/s1
InChIKeyQSPNGYMPRPVUAK-PMACEKPBSA-N
MW429.49 g/mol
LogP3.37
Rot. Bonds3

About (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

(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 (PubChem CID 92571797) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92571797
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(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
SMILESO[C@@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28FNO5/c25-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-26(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,27-28H,1,6-11,14-15H2/t19-,20-/m0/s1
InChIKeyQSPNGYMPRPVUAK-PMACEKPBSA-N
XLogP3.37
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503372
(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
6-chloro-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955204
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'-[(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
N-[5-[(1S)-2-[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1-hydroxyethyl]-2-methoxyphenyl]acetamide
CID 92550569
(4R)-1'-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92576670

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H](CN1CCC2(CC1)C[C@H](O)c1cc(F)ccc1O2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (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?
The InChIKey is QSPNGYMPRPVUAK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28FNO5/c25-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-26(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,27-28H,1,6-11,14-15H2/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92571797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).