(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C33H30FN3O3S — CID 98208332

About (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 98208332) has the molecular formula C33H30FN3O3S and a molecular weight of 567.69 g/mol. Its IUPAC name is (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 98208332
• Molecular Formula: C33H30FN3O3S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.20
• IUPAC Name: (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccccc3F)C(=O)c3ccccc3[S@@]4=O)CC2)c1
• InChI: InChI=1S/C33H30FN3O3S/c1-22-11-12-23(2)28(19-22)35-15-17-36(18-16-35)32(38)24-13-14-31-29(20-24)37(21-25-7-3-5-9-27(25)34)33(39)26-8-4-6-10-30(26)41(31)40/h3-14,19-20H,15-18,21H2,1-2H3/t41-/m0/s1
• InChIKey: UYRJXIMWVLDLQI-RWYGWLOXSA-N
• XLogP: 5.73
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The IUPAC name of (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 98208332) is (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

What is the SMILES notation for (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The canonical SMILES for (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccccc3F)C(=O)c3ccccc3[S@@]4=O)CC2)c1.

What is the InChIKey of (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

The InChIKey is UYRJXIMWVLDLQI-RWYGWLOXSA-N. The full InChI is InChI=1S/C33H30FN3O3S/c1-22-11-12-23(2)28(19-22)35-15-17-36(18-16-35)32(38)24-13-14-31-29(20-24)37(21-25-7-3-5-9-27(25)34)33(39)26-8-4-6-10-30(26)41(31)40/h3-14,19-20H,15-18,21H2,1-2H3/t41-/m0/s1.

What are the key properties of (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?

(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 567.69 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98208332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).