(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C20H18FN3O2S — CID 136807727

About (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136807727) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
• PubChem CID: 136807727
• Molecular Formula: C20H18FN3O2S
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.11
• IUPAC Name: (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
• SMILES: Cc1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2
• InChI: InChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)13-6-8-15(9-7-13)26-10-14-4-2-3-5-16(14)21/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25)/t19-/m1/s1
• InChIKey: ITVYQBYYHVORIX-LJQANCHMSA-N
• XLogP: 4.21
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136807727) is (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2.

What is the InChIKey of (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

The InChIKey is ITVYQBYYHVORIX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)13-6-8-15(9-7-13)26-10-14-4-2-3-5-16(14)21/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25)/t19-/m1/s1.

What are the key properties of (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?

(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 383.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).