3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

C34H43FN6O4S — CID 146220403

About 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (PubChem CID 146220403) has the molecular formula C34H43FN6O4S and a molecular weight of 650.82 g/mol. Its IUPAC name is 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
• PubChem CID: 146220403
• Molecular Formula: C34H43FN6O4S
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
• SMILES: CCCn1cc(COC(c2ccc(C)c(CN3CC(C)Cc4ccc(F)cc4S3(O)O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
• InChI: InChI=1S/C34H43FN6O4S/c1-6-14-40-21-30(38-39-40)22-45-32(34(4,5)33(42)37-29-8-7-13-36-18-29)26-10-9-24(3)27(16-26)20-41-19-23(2)15-25-11-12-28(35)17-31(25)46(41,43)44/h7-13,16-18,21,23,32,43-44H,6,14-15,19-20,22H2,1-5H3,(H,37,42)
• InChIKey: PJIUMUCNCLJIKC-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 125.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The IUPAC name of 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (CID 146220403) is 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

What is the SMILES notation for 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The canonical SMILES for 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is CCCn1cc(COC(c2ccc(C)c(CN3CC(C)Cc4ccc(F)cc4S3(O)O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.

What is the InChIKey of 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The InChIKey is PJIUMUCNCLJIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O4S/c1-6-14-40-21-30(38-39-40)22-45-32(34(4,5)33(42)37-29-8-7-13-36-18-29)26-10-9-24(3)27(16-26)20-41-19-23(2)15-25-11-12-28(35)17-31(25)46(41,43)44/h7-13,16-18,21,23,32,43-44H,6,14-15,19-20,22H2,1-5H3,(H,37,42).

What are the key properties of 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide has a molecular weight of 650.82 g/mol, XLogP of 7.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 146220403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).