1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H22FN3O2S — CID 135893263

IUPAC1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C22H22FN3O2S/c1-13(2)28-18-10-4-15(5-11-18)21-20-14(3)25-26(17-8-6-16(23)7-9-17)22(20)24-19(27)12-29-21/h4-11,13,21H,12H2,1-3H3,(H,24,27)
InChIKeySLZRBVYKNLKDAT-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.88
Rot. Bonds4

About 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135893263) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135893263
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C22H22FN3O2S/c1-13(2)28-18-10-4-15(5-11-18)21-20-14(3)25-26(17-8-6-16(23)7-9-17)22(20)24-19(27)12-29-21/h4-11,13,21H,12H2,1-3H3,(H,24,27)
InChIKeySLZRBVYKNLKDAT-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-4-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807561
(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
(4R)-4-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807354
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634563
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
(4S)-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807367
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135893263) is 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccc(F)cc2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SLZRBVYKNLKDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(2)28-18-10-4-15(5-11-18)21-20-14(3)25-26(17-8-6-16(23)7-9-17)22(20)24-19(27)12-29-21/h4-11,13,21H,12H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 411.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135893263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).