4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol

C28H27Cl2FN2O2S — CID 134521052

IUPAC4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C28H27Cl2FN2O2S/c29-19-3-5-22(25(30)14-19)23-9-13-36-26-15-20(34)4-6-24(26)28(23)18-2-7-27(32-16-18)35-21-8-12-33(17-21)11-1-10-31/h2-7,14-16,21,34H,1,8-13,17H2/t21-/m0/s1
InChIKeyWIMCKLBXQCLOFH-NRFANRHFSA-N
MW545.51 g/mol
LogP7.36
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol

4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521052) has the molecular formula C28H27Cl2FN2O2S and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521052
Molecular FormulaC28H27Cl2FN2O2S
Molecular Weight545.51 g/mol
Exact Mass544.12
IUPAC Name4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
InChIInChI=1S/C28H27Cl2FN2O2S/c29-19-3-5-22(25(30)14-19)23-9-13-36-26-15-20(34)4-6-24(26)28(23)18-2-7-27(32-16-18)35-21-8-12-33(17-21)11-1-10-31/h2-7,14-16,21,34H,1,8-13,17H2/t21-/m0/s1
InChIKeyWIMCKLBXQCLOFH-NRFANRHFSA-N
XLogP7.36
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 57.36
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 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134521052) is 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is WIMCKLBXQCLOFH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O2S/c29-19-3-5-22(25(30)14-19)23-9-13-36-26-15-20(34)4-6-24(26)28(23)18-2-7-27(32-16-18)35-21-8-12-33(17-21)11-1-10-31/h2-7,14-16,21,34H,1,8-13,17H2/t21-/m0/s1.
What are the key properties of 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 545.51 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).