3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one

C18H21N3OS — CID 154724621

IUPAC3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
SMILESCc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2
InChIInChI=1S/C18H21N3OS/c1-13-16-17(21(20-13)14-8-4-2-5-9-14)19-15(22)12-23-18(16)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,22)
InChIKeyXHDZYABASUGVGI-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.03
Rot. Bonds1

About 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one

3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one (PubChem CID 154724621) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
PubChem CID154724621
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
SMILESCc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2
InChIInChI=1S/C18H21N3OS/c1-13-16-17(21(20-13)14-8-4-2-5-9-14)19-15(22)12-23-18(16)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,22)
InChIKeyXHDZYABASUGVGI-UHFFFAOYSA-N
XLogP4.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-methylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one
CID 154705976
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658174
3,4-dimethyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 155424536
4-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 136705112

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The IUPAC name of 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one (CID 154724621) is 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one.
What is the SMILES notation for 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The canonical SMILES for 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one is Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2.
What is the InChIKey of 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
The InChIKey is XHDZYABASUGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-16-17(21(20-13)14-8-4-2-5-9-14)19-15(22)12-23-18(16)10-6-3-7-11-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,19,22).
What are the key properties of 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one?
3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one has a molecular weight of 327.45 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylspiro[8H-pyrazolo[5,4-e][1,4]thiazepine-4,1'-cyclohexane]-7-one is sourced from PubChem (CID 154724621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).