(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C20H26BrN3O2S — CID 2038500

IUPAC(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCCCC[C@@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H26BrN3O2S/c1-3-4-5-6-7-13(2)24-19-17(20(26)23-24)18(27-12-16(25)22-19)14-8-10-15(21)11-9-14/h8-11,13,18H,3-7,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m1/s1
InChIKeyOSVMSWUEFJVHMO-FZKQIMNGSA-N
MW452.42 g/mol
LogP5.24
Rot. Bonds7

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

(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 2038500) has the molecular formula C20H26BrN3O2S and a molecular weight of 452.42 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID2038500
Molecular FormulaC20H26BrN3O2S
Molecular Weight452.42 g/mol
Exact Mass451.09
IUPAC Name(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCCCC[C@@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H26BrN3O2S/c1-3-4-5-6-7-13(2)24-19-17(20(26)23-24)18(27-12-16(25)22-19)14-8-10-15(21)11-9-14/h8-11,13,18H,3-7,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m1/s1
InChIKeyOSVMSWUEFJVHMO-FZKQIMNGSA-N
XLogP5.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-1-butan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4563230
4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3412886
4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3650446
(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
(4S)-4-(4-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933928
(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455
4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3628811
(4R)-4-(4-methoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1395780
(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1398884
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3712204
(4R)-1-[(2R)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040884
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 2038500) is (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCCCCC[C@@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is OSVMSWUEFJVHMO-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H26BrN3O2S/c1-3-4-5-6-7-13(2)24-19-17(20(26)23-24)18(27-12-16(25)22-19)14-8-10-15(21)11-9-14/h8-11,13,18H,3-7,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m1/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 452.42 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 2038500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).