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

C18H14BrN7OS — CID 135634925

IUPAC4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccccc1Br)SCC(=O)N2
InChIInChI=1S/C18H14BrN7OS/c1-9-13-15(10-4-2-3-5-11(10)19)28-6-12(27)24-17(13)26(25-9)18-14-16(21-7-20-14)22-8-23-18/h2-5,7-8,15H,6H2,1H3,(H,24,27)(H,20,21,22,23)
InChIKeyKTOLGGDBGSSMTA-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.38
Rot. Bonds2

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

4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634925) has the molecular formula C18H14BrN7OS and a molecular weight of 456.33 g/mol. Its IUPAC name is 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634925
Molecular FormulaC18H14BrN7OS
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC Name4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccccc1Br)SCC(=O)N2
InChIInChI=1S/C18H14BrN7OS/c1-9-13-15(10-4-2-3-5-11(10)19)28-6-12(27)24-17(13)26(25-9)18-14-16(21-7-20-14)22-8-23-18/h2-5,7-8,15H,6H2,1H3,(H,24,27)(H,20,21,22,23)
InChIKeyKTOLGGDBGSSMTA-UHFFFAOYSA-N
XLogP3.38
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.38
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
(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
(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-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634941
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-(4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898255
(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-(2,3-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634900
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634925) is 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccccc1Br)SCC(=O)N2.
What is the InChIKey of 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KTOLGGDBGSSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN7OS/c1-9-13-15(10-4-2-3-5-11(10)19)28-6-12(27)24-17(13)26(25-9)18-14-16(21-7-20-14)22-8-23-18/h2-5,7-8,15H,6H2,1H3,(H,24,27)(H,20,21,22,23).
What are the key properties of 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 456.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).