1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

C23H20FN5O2S — CID 25439889

IUPAC1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c2ccccc2S1
InChIInChI=1S/C23H20FN5O2S/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(30)13-27-14-25-22-18(23(27)31)12-26-29(22)17-8-6-16(24)7-9-17/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m0/s1
InChIKeySFMNJRACYXKPQJ-HNNXBMFYSA-N
MW449.51 g/mol
LogP3.64
Rot. Bonds3

About 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 25439889) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID25439889
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c2ccccc2S1
InChIInChI=1S/C23H20FN5O2S/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(30)13-27-14-25-22-18(23(27)31)12-26-29(22)17-8-6-16(24)7-9-17/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m0/s1
InChIKeySFMNJRACYXKPQJ-HNNXBMFYSA-N
XLogP3.64
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
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5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
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CID 1433541
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41036645
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CID 16798461
5-[2-(4-fluorophenyl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7679716
11-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55379180
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CID 16882720

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 25439889) is 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is C[C@H]1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c2ccccc2S1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SFMNJRACYXKPQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(30)13-27-14-25-22-18(23(27)31)12-26-29(22)17-8-6-16(24)7-9-17/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 449.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 25439889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).