(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C17H18FN3O2S — CID 97264632

IUPAC(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccccc2F)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2S/c18-12-8-4-3-7-11(12)15-14-16(19-13(22)9-24-15)21(20-17(14)23)10-5-1-2-6-10/h3-4,7-8,10,15H,1-2,5-6,9H2,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyIXKKEXXJVNZFMT-HNNXBMFYSA-N
MW347.42 g/mol
LogP3.21
Rot. Bonds2

About (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97264632) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97264632
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccccc2F)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2S/c18-12-8-4-3-7-11(12)15-14-16(19-13(22)9-24-15)21(20-17(14)23)10-5-1-2-6-10/h3-4,7-8,10,15H,1-2,5-6,9H2,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyIXKKEXXJVNZFMT-HNNXBMFYSA-N
XLogP3.21
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97263603
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2023972
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425
(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96556683
(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 96558177
(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425766
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97264632) is (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](c2ccccc2F)c2c(n(C3CCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is IXKKEXXJVNZFMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-12-8-4-3-7-11(12)15-14-16(19-13(22)9-24-15)21(20-17(14)23)10-5-1-2-6-10/h3-4,7-8,10,15H,1-2,5-6,9H2,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 347.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97264632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).