5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol

C29H30FNO5S — CID 134520831

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol
SMILESO=S1(=O)CCC(c2cccc(O)c2)=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc21
InChIInChI=1S/C29H30FNO5S/c30-13-2-14-31-15-11-25(19-31)36-24-8-5-20(6-9-24)29-26(21-3-1-4-22(32)17-21)12-16-37(34,35)28-18-23(33)7-10-27(28)29/h1,3-10,17-18,25,32-33H,2,11-16,19H2/t25-/m0/s1
InChIKeyQBJWIQXZJCBPJF-VWLOTQADSA-N
MW523.63 g/mol
LogP5.05
Rot. Bonds7

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol (PubChem CID 134520831) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol
PubChem CID134520831
Molecular FormulaC29H30FNO5S
Molecular Weight523.63 g/mol
Exact Mass523.18
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol
SMILESO=S1(=O)CCC(c2cccc(O)c2)=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc21
InChIInChI=1S/C29H30FNO5S/c30-13-2-14-31-15-11-25(19-31)36-24-8-5-20(6-9-24)29-26(21-3-1-4-22(32)17-21)12-16-37(34,35)28-18-23(33)7-10-27(28)29/h1,3-10,17-18,25,32-33H,2,11-16,19H2/t25-/m0/s1
InChIKeyQBJWIQXZJCBPJF-VWLOTQADSA-N
XLogP5.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol (CID 134520831) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol is O=S1(=O)CCC(c2cccc(O)c2)=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]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol?
The InChIKey is QBJWIQXZJCBPJF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FNO5S/c30-13-2-14-31-15-11-25(19-31)36-24-8-5-20(6-9-24)29-26(21-3-1-4-22(32)17-21)12-16-37(34,35)28-18-23(33)7-10-27(28)29/h1,3-10,17-18,25,32-33H,2,11-16,19H2/t25-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol has a molecular weight of 523.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-8-ol is sourced from PubChem (CID 134520831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).