(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol

C20H23FN2O2S — CID 146182389

IUPAC(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESCOc1ccc(CN2CC[C@]3(C2)SN(c2ccccc2)C[C@@H]3O)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-25-18-8-7-15(11-17(18)21)12-22-10-9-20(14-22)19(24)13-23(26-20)16-5-3-2-4-6-16/h2-8,11,19,24H,9-10,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyXSADHKUFWXFROG-VQTJNVASSA-N
MW374.48 g/mol
LogP3.31
Rot. Bonds4

About (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol

(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol (PubChem CID 146182389) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol.

Molecular Properties

Compound Name(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol
PubChem CID146182389
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESCOc1ccc(CN2CC[C@]3(C2)SN(c2ccccc2)C[C@@H]3O)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-25-18-8-7-15(11-17(18)21)12-22-10-9-20(14-22)19(24)13-23(26-20)16-5-3-2-4-6-16/h2-8,11,19,24H,9-10,12-14H2,1H3/t19-,20+/m0/s1
InChIKeyXSADHKUFWXFROG-VQTJNVASSA-N
XLogP3.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164693506
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135119931
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 64832825

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The IUPAC name of (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol (CID 146182389) is (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol.
What is the SMILES notation for (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The canonical SMILES for (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol is COc1ccc(CN2CC[C@]3(C2)SN(c2ccccc2)C[C@@H]3O)cc1F.
What is the InChIKey of (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The InChIKey is XSADHKUFWXFROG-VQTJNVASSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-25-18-8-7-15(11-17(18)21)12-22-10-9-20(14-22)19(24)13-23(26-20)16-5-3-2-4-6-16/h2-8,11,19,24H,9-10,12-14H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol?
(4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol has a molecular weight of 374.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-7-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-4-ol is sourced from PubChem (CID 146182389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).