[4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate

C28H33BrFNO3S — CID 134520937

About [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate

[4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate (PubChem CID 134520937) has the molecular formula C28H33BrFNO3S and a molecular weight of 562.55 g/mol. Its IUPAC name is [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate
• PubChem CID: 134520937
• Molecular Formula: C28H33BrFNO3S
• Molecular Weight: 562.55 g/mol
• Exact Mass: 561.13
• IUPAC Name: [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)SCCC(Br)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C28H33BrFNO3S/c1-28(2,3)27(32)34-21-9-10-23-25(17-21)35-16-12-24(29)26(23)19-5-7-20(8-6-19)33-22-11-15-31(18-22)14-4-13-30/h5-10,17,22H,4,11-16,18H2,1-3H3
• InChIKey: AWJZVHOHOXWYOW-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate (CID 134520937) is [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)SCCC(Br)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate?

The InChIKey is AWJZVHOHOXWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrFNO3S/c1-28(2,3)27(32)34-21-9-10-23-25(17-21)35-16-12-24(29)26(23)19-5-7-20(8-6-19)33-22-11-15-31(18-22)14-4-13-30/h5-10,17,22H,4,11-16,18H2,1-3H3.

What are the key properties of [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate?

[4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate has a molecular weight of 562.55 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134520937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).