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

C32H34FNO3S — CID 134520807

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESC[C@@H]1Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1
InChIInChI=1S/C32H34FNO3S/c1-21-17-24-18-23(5-10-30(24)36-21)28-12-16-38-31-19-25(35)6-9-29(31)32(28)22-3-7-26(8-4-22)37-27-11-15-34(20-27)14-2-13-33/h3-10,18-19,21,27,35H,2,11-17,20H2,1H3/t21-,27+/m1/s1
InChIKeyKPFNVHUVFXITCO-ZBLYBZFDSA-N
MW531.69 g/mol
LogP6.98
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134520807) has the molecular formula C32H34FNO3S and a molecular weight of 531.69 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134520807
Molecular FormulaC32H34FNO3S
Molecular Weight531.69 g/mol
Exact Mass531.22
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESC[C@@H]1Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1
InChIInChI=1S/C32H34FNO3S/c1-21-17-24-18-23(5-10-30(24)36-21)28-12-16-38-31-19-25(35)6-9-29(31)32(28)22-3-7-26(8-4-22)37-27-11-15-34(20-27)14-2-13-33/h3-10,18-19,21,27,35H,2,11-17,20H2,1H3/t21-,27+/m1/s1
InChIKeyKPFNVHUVFXITCO-ZBLYBZFDSA-N
XLogP6.98
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.98
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]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134520807) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol is C[C@@H]1Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2O1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is KPFNVHUVFXITCO-ZBLYBZFDSA-N. The full InChI is InChI=1S/C32H34FNO3S/c1-21-17-24-18-23(5-10-30(24)36-21)28-12-16-38-31-19-25(35)6-9-29(31)32(28)22-3-7-26(8-4-22)37-27-11-15-34(20-27)14-2-13-33/h3-10,18-19,21,27,35H,2,11-17,20H2,1H3/t21-,27+/m1/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 531.69 g/mol, XLogP of 6.98, 7 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]-4-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134520807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).