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

C15H16FN3OS — CID 135635639

IUPAC1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)C1SCC(=O)Nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS/c1-9(2)14-12-7-17-19(11-5-3-10(16)4-6-11)15(12)18-13(20)8-21-14/h3-7,9,14H,8H2,1-2H3,(H,18,20)
InChIKeyIUFFEIMDMZMMFZ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.39
Rot. Bonds2

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

1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635639) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635639
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)C1SCC(=O)Nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS/c1-9(2)14-12-7-17-19(11-5-3-10(16)4-6-11)15(12)18-13(20)8-21-14/h3-7,9,14H,8H2,1-2H3,(H,18,20)
InChIKeyIUFFEIMDMZMMFZ-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635639) is 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)C1SCC(=O)Nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is IUFFEIMDMZMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-9(2)14-12-7-17-19(11-5-3-10(16)4-6-11)15(12)18-13(20)8-21-14/h3-7,9,14H,8H2,1-2H3,(H,18,20).
What are the key properties of 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 305.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).