[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite

C33H37F2NO2S — CID 142351437

IUPAC[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(OF)cc3SCC2)cc1
InChIInChI=1S/C33H37F2NO2S/c1-33(2,3)25-9-5-23(6-10-25)29-16-20-39-31-21-27(38-35)13-14-30(31)32(29)24-7-11-26(12-8-24)37-28-15-19-36(22-28)18-4-17-34/h5-14,21,28H,4,15-20,22H2,1-3H3
InChIKeyYGZUTZFMPZEQCR-UHFFFAOYSA-N
MW549.73 g/mol
LogP8.52
Rot. Bonds8

About [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite

[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite (PubChem CID 142351437) has the molecular formula C33H37F2NO2S and a molecular weight of 549.73 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite
PubChem CID142351437
Molecular FormulaC33H37F2NO2S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Name[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite
SMILESCC(C)(C)c1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(OF)cc3SCC2)cc1
InChIInChI=1S/C33H37F2NO2S/c1-33(2,3)25-9-5-23(6-10-25)29-16-20-39-31-21-27(38-35)13-14-30(31)32(29)24-7-11-26(12-8-24)37-28-15-19-36(22-28)18-4-17-34/h5-14,21,28H,4,15-20,22H2,1-3H3
InChIKeyYGZUTZFMPZEQCR-UHFFFAOYSA-N
XLogP8.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US11149031, Example 202
CID 134520807
US11149031, Example 197
CID 134520858
US11149031, Example 158
CID 134521067
US11149031, Example 186
CID 134521095
US11149031, Example 201
CID 134521168
US11149031, Example 218
CID 134521200
US11149031, Example 198
CID 155298966
US11149031, Example 40
CID 134520810
US11149031, Example 217
CID 134520812
US11149031, Example 225
CID 134520815
US11149031, Example 61
CID 134520828
US11149031, Example 228
CID 134520831

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite?
The IUPAC name of [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite (CID 142351437) is [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite.
What is the SMILES notation for [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite?
The canonical SMILES for [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite is CC(C)(C)c1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(OF)cc3SCC2)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite?
The InChIKey is YGZUTZFMPZEQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2NO2S/c1-33(2,3)25-9-5-23(6-10-25)29-16-20-39-31-21-27(38-35)13-14-30(31)32(29)24-7-11-26(12-8-24)37-28-15-19-36(22-28)18-4-17-34/h5-14,21,28H,4,15-20,22H2,1-3H3.
What are the key properties of [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite?
[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite has a molecular weight of 549.73 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite is sourced from PubChem (CID 142351437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).