3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C42H37N5O2S — CID 139235874

About 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139235874) has the molecular formula C42H37N5O2S and a molecular weight of 675.86 g/mol. Its IUPAC name is 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139235874
• Molecular Formula: C42H37N5O2S
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.27
• IUPAC Name: 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• SMILES: COc1ccc(C23CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N2C(c2ccccc2)=NO3)cc1
• InChI: InChI=1S/C42H37N5O2S/c1-48-34-22-20-32(21-23-34)42-29-39(50-38-19-11-10-18-37(38)47(42)40(44-49-42)30-12-4-2-5-13-30)35-28-31-14-8-9-17-36(31)43-41(35)46-26-24-45(25-27-46)33-15-6-3-7-16-33/h2-23,28,39H,24-27,29H2,1H3
• InChIKey: MWXRCYCXAWWOCE-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 53.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The IUPAC name of 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139235874) is 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

What is the SMILES notation for 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The canonical SMILES for 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C23CC(c4cc5ccccc5nc4N4CCN(c5ccccc5)CC4)Sc4ccccc4N2C(c2ccccc2)=NO3)cc1.

What is the InChIKey of 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The InChIKey is MWXRCYCXAWWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5O2S/c1-48-34-22-20-32(21-23-34)42-29-39(50-38-19-11-10-18-37(38)47(42)40(44-49-42)30-12-4-2-5-13-30)35-28-31-14-8-9-17-36(31)43-41(35)46-26-24-45(25-27-46)33-15-6-3-7-16-33/h2-23,28,39H,24-27,29H2,1H3.

What are the key properties of 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 675.86 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(4-methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139235874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).