4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H15F2N3OS — CID 135823538

IUPAC4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C19H15F2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,22,25)
InChIKeySBBHDLQUKWBJSH-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.23
Rot. Bonds2

About 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823538) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823538
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C19H15F2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,22,25)
InChIKeySBBHDLQUKWBJSH-UHFFFAOYSA-N
XLogP4.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823538) is 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1F)SCC(=O)N2.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SBBHDLQUKWBJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H,22,25).
What are the key properties of 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 371.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).