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

C20H24FN3O2S — CID 3647888

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(F)cc1)SCC(=O)N2
InChIInChI=1S/C20H24FN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25)
InChIKeyNSOSGJVRLNYHNF-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.24
Rot. Bonds2

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

1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3647888) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3647888
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(F)cc1)SCC(=O)N2
InChIInChI=1S/C20H24FN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25)
InChIKeyNSOSGJVRLNYHNF-UHFFFAOYSA-N
XLogP4.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3647888) is 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(F)cc1)SCC(=O)N2.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NSOSGJVRLNYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 389.50 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3647888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).