4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol

C28H28FNO2S — CID 23656715

IUPAC4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3SCC2)cc1
InChIInChI=1S/C28H28FNO2S/c29-22-7-12-26-27(19-22)33-18-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-17-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
InChIKeyYTRBQFVSGXFIQA-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.46
Rot. Bonds6

About 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol

4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol (PubChem CID 23656715) has the molecular formula C28H28FNO2S and a molecular weight of 461.60 g/mol. Its IUPAC name is 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol.

Molecular Properties

Compound Name4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol
PubChem CID23656715
Molecular FormulaC28H28FNO2S
Molecular Weight461.60 g/mol
Exact Mass461.18
IUPAC Name4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3SCC2)cc1
InChIInChI=1S/C28H28FNO2S/c29-22-7-12-26-27(19-22)33-18-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-17-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
InChIKeyYTRBQFVSGXFIQA-UHFFFAOYSA-N
XLogP6.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-hydroxyphenyl)-8-[4-(2-morpholin-4-ylethoxy)phenyl]-5,6-dihydronaphthalen-2-ol
CID 155535063
4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
CID 142351481
2-fluoro-9-hydroxy-6-[4-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-c]quinolin-11-one
CID 46228303
[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride
CID 67005075
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
1-[2-[4-[2-[(4-fluorophenyl)methyl]-4-methoxyphenyl]phenoxy]ethyl]pyrrolidine
CID 67842525
3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromene-5,7-diol
CID 12017767
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268
[2-(3-fluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 68950038
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137368

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol?
The IUPAC name of 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol (CID 23656715) is 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol.
What is the SMILES notation for 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol?
The canonical SMILES for 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol is Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3SCC2)cc1.
What is the InChIKey of 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol?
The InChIKey is YTRBQFVSGXFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2S/c29-22-7-12-26-27(19-22)33-18-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-17-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2.
What are the key properties of 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol?
4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol has a molecular weight of 461.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzothiepin-4-yl]phenol is sourced from PubChem (CID 23656715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).