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

C18H19F2N3O3S — CID 71702496

IUPAC1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2cccc(OC(F)F)c2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H19F2N3O3S/c19-18(20)26-12-7-3-4-10(8-12)15-14-16(21-13(24)9-27-15)23(22-17(14)25)11-5-1-2-6-11/h3-4,7-8,11,15,18H,1-2,5-6,9H2,(H,21,24)(H,22,25)
InChIKeyFIKOZUVKQKXGAS-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.67
Rot. Bonds4

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

1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71702496) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71702496
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2cccc(OC(F)F)c2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H19F2N3O3S/c19-18(20)26-12-7-3-4-10(8-12)15-14-16(21-13(24)9-27-15)23(22-17(14)25)11-5-1-2-6-11/h3-4,7-8,11,15,18H,1-2,5-6,9H2,(H,21,24)(H,22,25)
InChIKeyFIKOZUVKQKXGAS-UHFFFAOYSA-N
XLogP3.67
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71702496) is 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CSC(c2cccc(OC(F)F)c2)c2c(n(C3CCCC3)[nH]c2=O)N1.
What is the InChIKey of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is FIKOZUVKQKXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-18(20)26-12-7-3-4-10(8-12)15-14-16(21-13(24)9-27-15)23(22-17(14)25)11-5-1-2-6-11/h3-4,7-8,11,15,18H,1-2,5-6,9H2,(H,21,24)(H,22,25).
What are the key properties of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 395.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71702496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).