1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C₂₆H₂₄FN₅O₂S — CID 135893226

About 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135893226) has the molecular formula C₂₆H₂₄FN₅O₂S and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 135893226
• Molecular Formula: C₂₆H₂₄FN₅O₂S
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(OCc3cccc(F)c3)cc2)n1
• InChI: InChI=1S/C26H24FN5O2S/c1-15-11-16(2)29-26(28-15)32-25-23(17(3)31-32)24(35-14-22(33)30-25)19-7-9-21(10-8-19)34-13-18-5-4-6-20(27)12-18/h4-12,24H,13-14H2,1-3H3,(H,30,33)
• InChIKey: NBZJMTNWHIHBFL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135893226) is 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(OCc3cccc(F)c3)cc2)n1.

What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is NBZJMTNWHIHBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-15-11-16(2)29-26(28-15)32-25-23(17(3)31-32)24(35-14-22(33)30-25)19-7-9-21(10-8-19)34-13-18-5-4-6-20(27)12-18/h4-12,24H,13-14H2,1-3H3,(H,30,33).

What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 489.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135893226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135893226 — identifiers, structure, computed properties (public domain)

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