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

C17H17F2N3O2S — CID 97263603

IUPAC(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccc(F)cc2F)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17F2N3O2S/c18-9-5-6-11(12(19)7-9)15-14-16(20-13(23)8-25-15)22(21-17(14)24)10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyLKRNTEVCRCRZCO-HNNXBMFYSA-N
MW365.41 g/mol
LogP3.34
Rot. Bonds2

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

(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97263603) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97263603
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccc(F)cc2F)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17F2N3O2S/c18-9-5-6-11(12(19)7-9)15-14-16(20-13(23)8-25-15)22(21-17(14)24)10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyLKRNTEVCRCRZCO-HNNXBMFYSA-N
XLogP3.34
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97263603) is (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](c2ccc(F)cc2F)c2c(n(C3CCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is LKRNTEVCRCRZCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c18-9-5-6-11(12(19)7-9)15-14-16(20-13(23)8-25-15)22(21-17(14)24)10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of (4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 365.41 g/mol, XLogP of 3.34, 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-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97263603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).