(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H13FN4O2S — CID 136667148

IUPAC(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccccc3F)c2N1
InChIInChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-16-11(8-20-22)15(25-9-14(23)21-16)10-4-3-7-19-17(10)24/h1-8,15H,9H2,(H,19,24)(H,21,23)/t15-/m1/s1
InChIKeyJCHMWIJMUYGTOK-OAHLLOKOSA-N
MW356.38 g/mol
LogP2.47
Rot. Bonds2

About (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136667148) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136667148
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccccc3F)c2N1
InChIInChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-16-11(8-20-22)15(25-9-14(23)21-16)10-4-3-7-19-17(10)24/h1-8,15H,9H2,(H,19,24)(H,21,23)/t15-/m1/s1
InChIKeyJCHMWIJMUYGTOK-OAHLLOKOSA-N
XLogP2.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4S)-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854152
4-[7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 135635311
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71706727
(4S)-4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265727
(4S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833353
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950582
4-[(4R)-4-(3,4-difluorophenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136667138
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264632
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854205

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136667148) is (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@H](c2ccc[nH]c2=O)c2cnn(-c3ccccc3F)c2N1.
What is the InChIKey of (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JCHMWIJMUYGTOK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-16-11(8-20-22)15(25-9-14(23)21-16)10-4-3-7-19-17(10)24/h1-8,15H,9H2,(H,19,24)(H,21,23)/t15-/m1/s1.
What are the key properties of (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 356.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136667148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).