4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H13F2N5OS — CID 135655001

IUPAC4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C17H13F2N5OS/c1-9-14-15(11-4-3-10(18)7-12(11)19)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25)
InChIKeyVSFVYRYSXFODMJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.02
Rot. Bonds2

About 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135655001) has the molecular formula C17H13F2N5OS and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135655001
Molecular FormulaC17H13F2N5OS
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C17H13F2N5OS/c1-9-14-15(11-4-3-10(18)7-12(11)19)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25)
InChIKeyVSFVYRYSXFODMJ-UHFFFAOYSA-N
XLogP3.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950836
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807335
(4S)-4-(2-chloro-6-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902329
1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823438
4-(2,3-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654668
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971
(4R)-4-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136689376
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135655001) is 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VSFVYRYSXFODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5OS/c1-9-14-15(11-4-3-10(18)7-12(11)19)26-8-13(25)22-16(14)24(23-9)17-20-5-2-6-21-17/h2-7,15H,8H2,1H3,(H,22,25).
What are the key properties of 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 373.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135655001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).