5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C₃₁H₃₆FN₃O₄S — CID 170963664

About 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 170963664) has the molecular formula C₃₁H₃₆FN₃O₄S and a molecular weight of 565.71 g/mol. Its IUPAC name is 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 170963664
• Molecular Formula: C₃₁H₃₆FN₃O₄S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.24
• IUPAC Name: 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CCCCC1CN(c2ccccc2)c2cc(CN3CCCC3)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C31H36FN3O4S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)29-18-23(20-34-15-8-9-16-34)26(19-30(29)40(38,39)33(25)2)22-13-14-28(32)27(17-22)31(36)37/h5-7,11-14,17-19,25H,3-4,8-10,15-16,20-21H2,1-2H3,(H,36,37)
• InChIKey: AGJFUNPPOPHOOQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 170963664) is 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CCCCC1CN(c2ccccc2)c2cc(CN3CCCC3)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C.

What is the InChIKey of 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The InChIKey is AGJFUNPPOPHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-3-4-10-25-21-35(24-11-6-5-7-12-24)29-18-23(20-34-15-8-9-16-34)26(19-30(29)40(38,39)33(25)2)22-13-14-28(32)27(17-22)31(36)37/h5-7,11-14,17-19,25H,3-4,8-10,15-16,20-21H2,1-2H3,(H,36,37).

What are the key properties of 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 565.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170963664 — identifiers, structure, computed properties (public domain)

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