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

C17H17ClFN3O3S — CID 97426078

IUPAC(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(F)c(Cl)c2)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17ClFN3O3S/c18-11-7-9(1-2-12(11)19)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyIHPGZVFAECKMRP-OAHLLOKOSA-N
MW397.86 g/mol
LogP3.10
Rot. Bonds2

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

(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426078) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426078
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(F)c(Cl)c2)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17ClFN3O3S/c18-11-7-9(1-2-12(11)19)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyIHPGZVFAECKMRP-OAHLLOKOSA-N
XLogP3.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426396
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828692
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426585
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
4-(3-chlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828397
(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
(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
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426691
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426078) is (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@H](c2ccc(F)c(Cl)c2)c2c(n(C3CCOCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is IHPGZVFAECKMRP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c18-11-7-9(1-2-12(11)19)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 397.86 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).