5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C34H32F2N2O5S — CID 170963608

About 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 170963608) has the molecular formula C34H32F2N2O5S and a molecular weight of 618.70 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 170963608
• Molecular Formula: C34H32F2N2O5S
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.20
• IUPAC Name: 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Oc3ccccc3F)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
• InChI: InChI=1S/C34H32F2N2O5S/c1-37-30(22-10-4-2-5-11-22)21-38(24-12-6-3-7-13-24)29-20-32(43-31-15-9-8-14-28(31)36)25(19-33(29)44(37,41)42)23-16-17-27(35)26(18-23)34(39)40/h3,6-9,12-20,22,30H,2,4-5,10-11,21H2,1H3,(H,39,40)/t30-/m0/s1
• InChIKey: PTJGUTWPMGMLBO-PMERELPUSA-N
• XLogP: 7.84
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 170963608) is 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

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

The canonical SMILES for 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Oc3ccccc3F)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O.

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

The InChIKey is PTJGUTWPMGMLBO-PMERELPUSA-N. The full InChI is InChI=1S/C34H32F2N2O5S/c1-37-30(22-10-4-2-5-11-22)21-38(24-12-6-3-7-13-24)29-20-32(43-31-15-9-8-14-28(31)36)25(19-33(29)44(37,41)42)23-16-17-27(35)26(18-23)34(39)40/h3,6-9,12-20,22,30H,2,4-5,10-11,21H2,1H3,(H,39,40)/t30-/m0/s1.

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

5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 618.70 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-cyclohexyl-7-(2-fluorophenoxy)-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170963608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).