(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H17N7O2S — CID 135898255

IUPAC(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C19H17N7O2S/c1-10-14-16(11-3-5-12(28-2)6-4-11)29-7-13(27)24-18(14)26(25-10)19-15-17(21-8-20-15)22-9-23-19/h3-6,8-9,16H,7H2,1-2H3,(H,24,27)(H,20,21,22,23)/t16-/m1/s1
InChIKeyNLVULPOCNMNREU-MRXNPFEDSA-N
MW407.46 g/mol
LogP2.63
Rot. Bonds3

About (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135898255) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135898255
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C19H17N7O2S/c1-10-14-16(11-3-5-12(28-2)6-4-11)29-7-13(27)24-18(14)26(25-10)19-15-17(21-8-20-15)22-9-23-19/h3-6,8-9,16H,7H2,1-2H3,(H,24,27)(H,20,21,22,23)/t16-/m1/s1
InChIKeyNLVULPOCNMNREU-MRXNPFEDSA-N
XLogP2.63
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898214
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634941
(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898363
(4S)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898362
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898212
(4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898346
4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634925
4-(2-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634913
(4R)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898278
(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902718
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634955
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135898255) is (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NLVULPOCNMNREU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N7O2S/c1-10-14-16(11-3-5-12(28-2)6-4-11)29-7-13(27)24-18(14)26(25-10)19-15-17(21-8-20-15)22-9-23-19/h3-6,8-9,16H,7H2,1-2H3,(H,24,27)(H,20,21,22,23)/t16-/m1/s1.
What are the key properties of (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 407.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135898255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).