5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C21H18FN3O3S — CID 135594876

IUPAC5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C21H18FN3O3S/c1-24-19(26)18(20(27)25(2)21(24)28)15-11-17(12-7-9-13(22)10-8-12)29-16-6-4-3-5-14(16)23-15/h3-10,17,26H,11H2,1-2H3
InChIKeyQOQOXHBDCHIQCQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.29
Rot. Bonds2

About 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135594876) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135594876
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)n(C)c1=O
InChIInChI=1S/C21H18FN3O3S/c1-24-19(26)18(20(27)25(2)21(24)28)15-11-17(12-7-9-13(22)10-8-12)29-16-6-4-3-5-14(16)23-15/h3-10,17,26H,11H2,1-2H3
InChIKeyQOQOXHBDCHIQCQ-UHFFFAOYSA-N
XLogP3.29
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135594876) is 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QOQOXHBDCHIQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-24-19(26)18(20(27)25(2)21(24)28)15-11-17(12-7-9-13(22)10-8-12)29-16-6-4-3-5-14(16)23-15/h3-10,17,26H,11H2,1-2H3.
What are the key properties of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135594876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).