(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C25H28N4O4S — CID 97426769

IUPAC(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCc3cccnc3)c2)CCO1
InChIInChI=1S/C25H28N4O4S/c1-25(2)12-18(8-10-33-25)29-23-21(24(31)28-29)22(34-15-20(30)27-23)17-6-3-7-19(11-17)32-14-16-5-4-9-26-13-16/h3-7,9,11,13,18,22H,8,10,12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,22+/m0/s1
InChIKeyXWLBVPUCOICEHP-PGRDOPGGSA-N
MW480.59 g/mol
LogP4.06
Rot. Bonds5

About (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426769) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426769
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCc3cccnc3)c2)CCO1
InChIInChI=1S/C25H28N4O4S/c1-25(2)12-18(8-10-33-25)29-23-21(24(31)28-29)22(34-15-20(30)27-23)17-6-3-7-19(11-17)32-14-16-5-4-9-26-13-16/h3-7,9,11,13,18,22H,8,10,12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,22+/m0/s1
InChIKeyXWLBVPUCOICEHP-PGRDOPGGSA-N
XLogP4.06
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(3-bromophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426142
(4R)-4-(3-chloro-2-fluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425841
(4S)-4-(3-chloro-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425842
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425923
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409781
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409779
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trifluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426783
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426626
(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828335
4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 75489663
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425695

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426769) is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCc3cccnc3)c2)CCO1.
What is the InChIKey of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is XWLBVPUCOICEHP-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(2)12-18(8-10-33-25)29-23-21(24(31)28-29)22(34-15-20(30)27-23)17-6-3-7-19(11-17)32-14-16-5-4-9-26-13-16/h3-7,9,11,13,18,22H,8,10,12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,22+/m0/s1.
What are the key properties of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 480.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).