1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one

C18H20FN3OS — CID 154705976

IUPAC1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2
InChIInChI=1S/C18H20FN3OS/c1-12-16-17(22(21-12)14-7-5-13(19)6-8-14)20-15(23)11-24-18(16)9-3-2-4-10-18/h5-8H,2-4,9-11H2,1H3,(H,20,23)
InChIKeyZOQYIIJSFSLPFO-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.16
Rot. Bonds1

About 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one

1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one (PubChem CID 154705976) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
PubChem CID154705976
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2
InChIInChI=1S/C18H20FN3OS/c1-12-16-17(22(21-12)14-7-5-13(19)6-8-14)20-15(23)11-24-18(16)9-3-2-4-10-18/h5-8H,2-4,9-11H2,1H3,(H,20,23)
InChIKeyZOQYIIJSFSLPFO-UHFFFAOYSA-N
XLogP4.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
CID 154724621
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351
(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
(4S)-4-(5-bromo-2-methoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807629
(4R)-4-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807561
(4R)-1-(4-fluorophenyl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871548
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one (CID 154705976) is 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one is Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2.
What is the InChIKey of 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The InChIKey is ZOQYIIJSFSLPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-12-16-17(22(21-12)14-7-5-13(19)6-8-14)20-15(23)11-24-18(16)9-3-2-4-10-18/h5-8H,2-4,9-11H2,1H3,(H,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one has a molecular weight of 345.44 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one is sourced from PubChem (CID 154705976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).