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

C20H17F2N3O2S — CID 136807354

IUPAC(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H17F2N3O2S/c1-11-18-19(12-7-13(21)9-14(22)8-12)28-10-17(26)23-20(18)25(24-11)15-3-5-16(27-2)6-4-15/h3-9,19H,10H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyZWJNGPSJQUMFFP-LJQANCHMSA-N
MW401.44 g/mol
LogP4.24
Rot. Bonds3

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

(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807354) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807354
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H17F2N3O2S/c1-11-18-19(12-7-13(21)9-14(22)8-12)28-10-17(26)23-20(18)25(24-11)15-3-5-16(27-2)6-4-15/h3-9,19H,10H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyZWJNGPSJQUMFFP-LJQANCHMSA-N
XLogP4.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351
(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350
(4S)-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807367
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956
(4R)-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807384
(4S)-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807316
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807596

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807354) is (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-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-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZWJNGPSJQUMFFP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-11-18-19(12-7-13(21)9-14(22)8-12)28-10-17(26)23-20(18)25(24-11)15-3-5-16(27-2)6-4-15/h3-9,19H,10H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 401.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).