(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H14F3N3OS — CID 136807351

IUPAC(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1cc(F)cc(F)c1)SCC(=O)N2
InChIInChI=1S/C19H14F3N3OS/c1-10-17-18(11-6-13(21)8-14(22)7-11)27-9-16(26)23-19(17)25(24-10)15-4-2-12(20)3-5-15/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyNZPDLVOKQBUUIK-GOSISDBHSA-N
MW389.40 g/mol
LogP4.37
Rot. Bonds2

About (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807351) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807351
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1cc(F)cc(F)c1)SCC(=O)N2
InChIInChI=1S/C19H14F3N3OS/c1-10-17-18(11-6-13(21)8-14(22)7-11)27-9-16(26)23-19(17)25(24-10)15-4-2-12(20)3-5-15/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyNZPDLVOKQBUUIK-GOSISDBHSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-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

(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350
(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807354
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
(4R)-4-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807561
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
(4S)-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807367
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
(4S)-4-(5-bromo-2-methoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807629
4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893253
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807351) is (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1cc(F)cc(F)c1)SCC(=O)N2.
What is the InChIKey of (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NZPDLVOKQBUUIK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c1-10-17-18(11-6-13(21)8-14(22)7-11)27-9-16(26)23-19(17)25(24-10)15-4-2-12(20)3-5-15/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 389.40 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).