5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol

C30H29F4NO4S — CID 134520815

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol
SMILESO=S1CCC(c2ccc(OC(F)(F)F)cc2)=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc21
InChIInChI=1S/C30H29F4NO4S/c31-14-1-15-35-16-12-25(19-35)38-23-7-4-21(5-8-23)29-26(20-2-9-24(10-3-20)39-30(32,33)34)13-17-40(37)28-18-22(36)6-11-27(28)29/h2-11,18,25,36H,1,12-17,19H2/t25-,40?/m0/s1
InChIKeyBWMLVYAIPKPEBO-VYKQZUBZSA-N
MW575.62 g/mol
LogP6.57
Rot. Bonds8

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol (PubChem CID 134520815) has the molecular formula C30H29F4NO4S and a molecular weight of 575.62 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol
PubChem CID134520815
Molecular FormulaC30H29F4NO4S
Molecular Weight575.62 g/mol
Exact Mass575.18
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol
SMILESO=S1CCC(c2ccc(OC(F)(F)F)cc2)=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc21
InChIInChI=1S/C30H29F4NO4S/c31-14-1-15-35-16-12-25(19-35)38-23-7-4-21(5-8-23)29-26(20-2-9-24(10-3-20)39-30(32,33)34)13-17-40(37)28-18-22(36)6-11-27(28)29/h2-11,18,25,36H,1,12-17,19H2/t25-,40?/m0/s1
InChIKeyBWMLVYAIPKPEBO-VYKQZUBZSA-N
XLogP6.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol (CID 134520815) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol is O=S1CCC(c2ccc(OC(F)(F)F)cc2)=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc21.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol?
The InChIKey is BWMLVYAIPKPEBO-VYKQZUBZSA-N. The full InChI is InChI=1S/C30H29F4NO4S/c31-14-1-15-35-16-12-25(19-35)38-23-7-4-21(5-8-23)29-26(20-2-9-24(10-3-20)39-30(32,33)34)13-17-40(37)28-18-22(36)6-11-27(28)29/h2-11,18,25,36H,1,12-17,19H2/t25-,40?/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol has a molecular weight of 575.62 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-1-oxo-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1λ4-benzothiepin-8-ol is sourced from PubChem (CID 134520815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).