(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C19H23N3O4S — CID 97266955

IUPAC(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1O
InChIInChI=1S/C19H23N3O4S/c1-26-14-8-7-11(9-13(14)23)17-16-18(20-15(24)10-27-17)22(21-19(16)25)12-5-3-2-4-6-12/h7-9,12,17,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t17-/m1/s1
InChIKeyCXILLNLOENIVOB-QGZVFWFLSA-N
MW389.48 g/mol
LogP3.17
Rot. Bonds3

About (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97266955) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97266955
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1O
InChIInChI=1S/C19H23N3O4S/c1-26-14-8-7-11(9-13(14)23)17-16-18(20-15(24)10-27-17)22(21-19(16)25)12-5-3-2-4-6-12/h7-9,12,17,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t17-/m1/s1
InChIKeyCXILLNLOENIVOB-QGZVFWFLSA-N
XLogP3.17
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264293
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
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
(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
4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 96558177
1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4027101
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97266955) is (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1O.
What is the InChIKey of (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is CXILLNLOENIVOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-26-14-8-7-11(9-13(14)23)17-16-18(20-15(24)10-27-17)22(21-19(16)25)12-5-3-2-4-6-12/h7-9,12,17,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t17-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 389.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97266955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).