[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

C30H29F2N3O2S — CID 166841541

IUPAC[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESFCCCN1CCC(Oc2ccc(C3=C(c4ccc5nsnc5c4)CCCc4cc(OF)ccc43)cc2)C1
InChIInChI=1S/C30H29F2N3O2S/c31-14-2-15-35-16-13-25(19-35)36-23-8-5-20(6-9-23)30-26(22-7-12-28-29(18-22)34-38-33-28)4-1-3-21-17-24(37-32)10-11-27(21)30/h5-12,17-18,25H,1-4,13-16,19H2
InChIKeyUUBHARSSQGIOMT-UHFFFAOYSA-N
MW533.64 g/mol
LogP7.06
Rot. Bonds8

About [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 166841541) has the molecular formula C30H29F2N3O2S and a molecular weight of 533.64 g/mol. Its IUPAC name is [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.

Molecular Properties

Compound Name[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
PubChem CID166841541
Molecular FormulaC30H29F2N3O2S
Molecular Weight533.64 g/mol
Exact Mass533.19
IUPAC Name[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESFCCCN1CCC(Oc2ccc(C3=C(c4ccc5nsnc5c4)CCCc4cc(OF)ccc43)cc2)C1
InChIInChI=1S/C30H29F2N3O2S/c31-14-2-15-35-16-13-25(19-35)36-23-8-5-20(6-9-23)30-26(22-7-12-28-29(18-22)34-38-33-28)4-1-3-21-17-24(37-32)10-11-27(21)30/h5-12,17-18,25H,1-4,13-16,19H2
InChIKeyUUBHARSSQGIOMT-UHFFFAOYSA-N
XLogP7.06
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The IUPAC name of [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 166841541) is [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.
What is the SMILES notation for [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The canonical SMILES for [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is FCCCN1CCC(Oc2ccc(C3=C(c4ccc5nsnc5c4)CCCc4cc(OF)ccc43)cc2)C1.
What is the InChIKey of [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The InChIKey is UUBHARSSQGIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2S/c31-14-2-15-35-16-13-25(19-35)36-23-8-5-20(6-9-23)30-26(22-7-12-28-29(18-22)34-38-33-28)4-1-3-21-17-24(37-32)10-11-27(21)30/h5-12,17-18,25H,1-4,13-16,19H2.
What are the key properties of [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
[6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 533.64 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,1,3-benzothiadiazol-5-yl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 166841541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).