4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

C33H36FNO3S — CID 134521168

IUPAC4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1
InChIInChI=1S/C33H36FNO3S/c1-33(2)20-24-18-23(6-11-30(24)38-33)28-13-17-39-31-19-25(36)7-10-29(31)32(28)22-4-8-26(9-5-22)37-27-12-16-35(21-27)15-3-14-34/h4-11,18-19,27,36H,3,12-17,20-21H2,1-2H3/t27-/m0/s1
InChIKeyPLWHFPHSRVTLOT-MHZLTWQESA-N
MW545.72 g/mol
LogP7.37
Rot. Bonds7

About 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521168) has the molecular formula C33H36FNO3S and a molecular weight of 545.72 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521168
Molecular FormulaC33H36FNO3S
Molecular Weight545.72 g/mol
Exact Mass545.24
IUPAC Name4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1
InChIInChI=1S/C33H36FNO3S/c1-33(2)20-24-18-23(6-11-30(24)38-33)28-13-17-39-31-19-25(36)7-10-29(31)32(28)22-4-8-26(9-5-22)37-27-12-16-35(21-27)15-3-14-34/h4-11,18-19,27,36H,3,12-17,20-21H2,1-2H3/t27-/m0/s1
InChIKeyPLWHFPHSRVTLOT-MHZLTWQESA-N
XLogP7.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 57.37
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 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134521168) is 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is CC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1.
What is the InChIKey of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is PLWHFPHSRVTLOT-MHZLTWQESA-N. The full InChI is InChI=1S/C33H36FNO3S/c1-33(2)20-24-18-23(6-11-30(24)38-33)28-13-17-39-31-19-25(36)7-10-29(31)32(28)22-4-8-26(9-5-22)37-27-12-16-35(21-27)15-3-14-34/h4-11,18-19,27,36H,3,12-17,20-21H2,1-2H3/t27-/m0/s1.
What are the key properties of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 545.72 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).