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

C16H17F2N3O3S — CID 97266022

IUPAC(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cccc(OC(F)F)c1
InChIInChI=1S/C16H17F2N3O3S/c1-8(2)21-14-12(15(23)20-21)13(25-7-11(22)19-14)9-4-3-5-10(6-9)24-16(17)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyWWWPBSGCFVFESN-ZDUSSCGKSA-N
MW369.39 g/mol
LogP3.13
Rot. Bonds4

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

(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97266022) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97266022
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cccc(OC(F)F)c1
InChIInChI=1S/C16H17F2N3O3S/c1-8(2)21-14-12(15(23)20-21)13(25-7-11(22)19-14)9-4-3-5-10(6-9)24-16(17)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyWWWPBSGCFVFESN-ZDUSSCGKSA-N
XLogP3.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933928
(4S)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265282
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701575
4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71703450
(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558829
(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558460
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71706727
(4S)-4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265727
(4S)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266139
(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455
(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1243950

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97266022) is (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1cccc(OC(F)F)c1.
What is the InChIKey of (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is WWWPBSGCFVFESN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-8(2)21-14-12(15(23)20-21)13(25-7-11(22)19-14)9-4-3-5-10(6-9)24-16(17)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 369.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97266022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).