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

C30H24FN3O5S — CID 46255334

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

5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255334) has the molecular formula C30H24FN3O5S and a molecular weight of 557.60 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 46255334
• Molecular Formula: C30H24FN3O5S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.14
• IUPAC Name: 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
• SMILES: O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C30H24FN3O5S/c31-23-8-3-1-6-21(23)19-34-24-18-20(11-12-27(24)40(38)26-10-4-2-7-22(26)29(34)36)28(35)32-13-15-33(16-14-32)30(37)25-9-5-17-39-25/h1-12,17-18H,13-16,19H2
• InChIKey: NRNTWUZKQQDODX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 91.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 46255334) is 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

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

The canonical SMILES for 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)N1CCN(C(=O)c2ccco2)CC1.

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

The InChIKey is NRNTWUZKQQDODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O5S/c31-23-8-3-1-6-21(23)19-34-24-18-20(11-12-27(24)40(38)26-10-4-2-7-22(26)29(34)36)28(35)32-13-15-33(16-14-32)30(37)25-9-5-17-39-25/h1-12,17-18H,13-16,19H2.

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

5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 557.60 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).