7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one

C22H14ClFN2OS — CID 24776207

IUPAC7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
SMILESO=C1Nc2ccccc2C12C=C(c1ccc(F)cc1)Nc1cc(Cl)ccc1S2
InChIInChI=1S/C22H14ClFN2OS/c23-14-7-10-20-18(11-14)25-19(13-5-8-15(24)9-6-13)12-22(28-20)16-3-1-2-4-17(16)26-21(22)27/h1-12,25H,(H,26,27)
InChIKeyRPGXVYFOABIXFE-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.89
Rot. Bonds1

About 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one

7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one (PubChem CID 24776207) has the molecular formula C22H14ClFN2OS and a molecular weight of 408.89 g/mol. Its IUPAC name is 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one.

Molecular Properties

Compound Name7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
PubChem CID24776207
Molecular FormulaC22H14ClFN2OS
Molecular Weight408.89 g/mol
Exact Mass408.05
IUPAC Name7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one
SMILESO=C1Nc2ccccc2C12C=C(c1ccc(F)cc1)Nc1cc(Cl)ccc1S2
InChIInChI=1S/C22H14ClFN2OS/c23-14-7-10-20-18(11-14)25-19(13-5-8-15(24)9-6-13)12-22(28-20)16-3-1-2-4-17(16)26-21(22)27/h1-12,25H,(H,26,27)
InChIKeyRPGXVYFOABIXFE-UHFFFAOYSA-N
XLogP5.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The IUPAC name of 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one (CID 24776207) is 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one.
What is the SMILES notation for 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The canonical SMILES for 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one is O=C1Nc2ccccc2C12C=C(c1ccc(F)cc1)Nc1cc(Cl)ccc1S2.
What is the InChIKey of 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
The InChIKey is RPGXVYFOABIXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2OS/c23-14-7-10-20-18(11-14)25-19(13-5-8-15(24)9-6-13)12-22(28-20)16-3-1-2-4-17(16)26-21(22)27/h1-12,25H,(H,26,27).
What are the key properties of 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one?
7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one has a molecular weight of 408.89 g/mol, XLogP of 5.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-4'-(4-fluorophenyl)spiro[1H-indole-3,2'-5H-1,5-benzothiazepine]-2-one is sourced from PubChem (CID 24776207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).