(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C23H24N4O4S — CID 97426777

IUPAC(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C23H24N4O4S/c28-17-12-32-20(18-21(24-17)27(25-22(18)29)15-6-9-31-10-7-15)16-11-14-4-1-3-13-5-2-8-26(19(13)14)23(16)30/h1,3-4,11,15,20H,2,5-10,12H2,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyQLNXHYSPHUWSCC-FQEVSTJZSA-N
MW452.54 g/mol
LogP2.56
Rot. Bonds2

About (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426777) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426777
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C23H24N4O4S/c28-17-12-32-20(18-21(24-17)27(25-22(18)29)15-6-9-31-10-7-15)16-11-14-4-1-3-13-5-2-8-26(19(13)14)23(16)30/h1,3-4,11,15,20H,2,5-10,12H2,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyQLNXHYSPHUWSCC-FQEVSTJZSA-N
XLogP2.56
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Related Compounds

(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426396
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425918
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828910
(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426078
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97263603
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264632
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828692
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426585
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426777) is (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(n(C3CCOCC3)[nH]c2=O)N1.
What is the InChIKey of (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is QLNXHYSPHUWSCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-17-12-32-20(18-21(24-17)27(25-22(18)29)15-6-9-31-10-7-15)16-11-14-4-1-3-13-5-2-8-26(19(13)14)23(16)30/h1,3-4,11,15,20H,2,5-10,12H2,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 452.54 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).