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

C18H15N7OS — CID 135898363

IUPAC(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccccc1)SCC(=O)N2
InChIInChI=1S/C18H15N7OS/c1-10-13-15(11-5-3-2-4-6-11)27-7-12(26)23-17(13)25(24-10)18-14-16(20-8-19-14)21-9-22-18/h2-6,8-9,15H,7H2,1H3,(H,23,26)(H,19,20,21,22)/t15-/m1/s1
InChIKeyIJNHKHPNZRJMIS-OAHLLOKOSA-N
MW377.43 g/mol
LogP2.62
Rot. Bonds2

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

(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135898363) has the molecular formula C18H15N7OS and a molecular weight of 377.43 g/mol. Its IUPAC name is (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135898363
Molecular FormulaC18H15N7OS
Molecular Weight377.43 g/mol
Exact Mass377.11
IUPAC Name(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccccc1)SCC(=O)N2
InChIInChI=1S/C18H15N7OS/c1-10-13-15(11-5-3-2-4-6-11)27-7-12(26)23-17(13)25(24-10)18-14-16(20-8-19-14)21-9-22-18/h2-6,8-9,15H,7H2,1H3,(H,23,26)(H,19,20,21,22)/t15-/m1/s1
InChIKeyIJNHKHPNZRJMIS-OAHLLOKOSA-N
XLogP2.62
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898362
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634941
(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898255
(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
4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634925
(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
(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-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634913
(4R)-3-methyl-1-(7H-purin-6-yl)-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898299
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634929
(4R)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898244
(4S)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898245

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135898363) is (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccccc1)SCC(=O)N2.
What is the InChIKey of (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is IJNHKHPNZRJMIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N7OS/c1-10-13-15(11-5-3-2-4-6-11)27-7-12(26)23-17(13)25(24-10)18-14-16(20-8-19-14)21-9-22-18/h2-6,8-9,15H,7H2,1H3,(H,23,26)(H,19,20,21,22)/t15-/m1/s1.
What are the key properties of (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 377.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135898363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).