(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H13Cl2N7OS — CID 135898212

IUPAC(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2
InChIInChI=1S/C18H13Cl2N7OS/c1-8-12-15(13-9(19)3-2-4-10(13)20)29-5-11(28)25-17(12)27(26-8)18-14-16(22-6-21-14)23-7-24-18/h2-4,6-7,15H,5H2,1H3,(H,25,28)(H,21,22,23,24)/t15-/m1/s1
InChIKeyLGIBXGQIUMFDFS-OAHLLOKOSA-N
MW446.32 g/mol
LogP3.93
Rot. Bonds2

About (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135898212) has the molecular formula C18H13Cl2N7OS and a molecular weight of 446.32 g/mol. Its IUPAC name is (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135898212
Molecular FormulaC18H13Cl2N7OS
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC Name(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2
InChIInChI=1S/C18H13Cl2N7OS/c1-8-12-15(13-9(19)3-2-4-10(13)20)29-5-11(28)25-17(12)27(26-8)18-14-16(22-6-21-14)23-7-24-18/h2-4,6-7,15H,5H2,1H3,(H,25,28)(H,21,22,23,24)/t15-/m1/s1
InChIKeyLGIBXGQIUMFDFS-OAHLLOKOSA-N
XLogP3.93
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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
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-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898346
(4R)-4-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898255
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)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918
4-(2,3-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634900
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634929

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (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) is (4R)-4-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1c(Cl)cccc1Cl)SCC(=O)N2.
What is the InChIKey of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LGIBXGQIUMFDFS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13Cl2N7OS/c1-8-12-15(13-9(19)3-2-4-10(13)20)29-5-11(28)25-17(12)27(26-8)18-14-16(22-6-21-14)23-7-24-18/h2-4,6-7,15H,5H2,1H3,(H,25,28)(H,21,22,23,24)/t15-/m1/s1.
What are the key properties of (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 446.32 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,6-dichlorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135898212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).