5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid

C35H37FN2O5S — CID 174212713

About 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid

5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid (PubChem CID 174212713) has the molecular formula C35H37FN2O5S and a molecular weight of 616.76 g/mol. Its IUPAC name is 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
• PubChem CID: 174212713
• Molecular Formula: C35H37FN2O5S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.24
• IUPAC Name: 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
• SMILES: CN1C(C2CCCCC2)CN(c2ccccc2)c2cc(OCc3ccccc3)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(O)O
• InChI: InChI=1S/C35H37FN2O5S/c1-37-32(25-13-7-3-8-14-25)22-38(27-15-9-4-10-16-27)31-21-33(43-23-24-11-5-2-6-12-24)28(20-34(31)44(37,41)42)26-17-18-30(36)29(19-26)35(39)40/h2,4-6,9-12,15-21,25,32,41-42H,3,7-8,13-14,22-23H2,1H3,(H,39,40)
• InChIKey: MFFGWVFAAWIFIA-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 93.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The IUPAC name of 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid (CID 174212713) is 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid.

What is the SMILES notation for 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The canonical SMILES for 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid is CN1C(C2CCCCC2)CN(c2ccccc2)c2cc(OCc3ccccc3)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(O)O.

What is the InChIKey of 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The InChIKey is MFFGWVFAAWIFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O5S/c1-37-32(25-13-7-3-8-14-25)22-38(27-15-9-4-10-16-27)31-21-33(43-23-24-11-5-2-6-12-24)28(20-34(31)44(37,41)42)26-17-18-30(36)29(19-26)35(39)40/h2,4-6,9-12,15-21,25,32,41-42H,3,7-8,13-14,22-23H2,1H3,(H,39,40).

What are the key properties of 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid has a molecular weight of 616.76 g/mol, XLogP of 8.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclohexyl-1,1-dihydroxy-2-methyl-5-phenyl-7-phenylmethoxy-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 174212713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).