2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol

C21H18FNOS — CID 24850350

IUPAC2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)Sc2ccccc2N1
InChIInChI=1S/C21H18FNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,18,21,23-24H,13H2
InChIKeyQDYZYVYQIFIQPE-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.92
Rot. Bonds2

About 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol

2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 24850350) has the molecular formula C21H18FNOS and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID24850350
Molecular FormulaC21H18FNOS
Molecular Weight351.45 g/mol
Exact Mass351.11
IUPAC Name2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)Sc2ccccc2N1
InChIInChI=1S/C21H18FNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,18,21,23-24H,13H2
InChIKeyQDYZYVYQIFIQPE-UHFFFAOYSA-N
XLogP5.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol (CID 24850350) is 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccccc1C1CC(c2ccc(F)cc2)Sc2ccccc2N1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is QDYZYVYQIFIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNOS/c22-15-11-9-14(10-12-15)21-13-18(16-5-1-3-7-19(16)24)23-17-6-2-4-8-20(17)25-21/h1-12,18,21,23-24H,13H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol?
2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 351.45 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 24850350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).