5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C23H25ClFN3O6S — CID 171096402

About 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171096402) has the molecular formula C23H25ClFN3O6S and a molecular weight of 525.99 g/mol. Its IUPAC name is 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 171096402
• Molecular Formula: C23H25ClFN3O6S
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.11
• IUPAC Name: 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: COCc1cc2c(cc1Cl)OCCN([C@H](c1n[nH]c(=O)o1)[C@H](C)c1c(F)ccc(C)c1C)S2(=O)=O
• InChI: InChI=1S/C23H25ClFN3O6S/c1-12-5-6-17(25)20(13(12)2)14(3)21(22-26-27-23(29)34-22)28-7-8-33-18-10-16(24)15(11-32-4)9-19(18)35(28,30)31/h5-6,9-10,14,21H,7-8,11H2,1-4H3,(H,27,29)/t14-,21+/m1/s1
• InChIKey: JVKWOQNWEWETOO-SZNDQCEHSA-N
• XLogP: 3.85
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 171096402) is 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is COCc1cc2c(cc1Cl)OCCN([C@H](c1n[nH]c(=O)o1)[C@H](C)c1c(F)ccc(C)c1C)S2(=O)=O.

What is the InChIKey of 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is JVKWOQNWEWETOO-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H25ClFN3O6S/c1-12-5-6-17(25)20(13(12)2)14(3)21(22-26-27-23(29)34-22)28-7-8-33-18-10-16(24)15(11-32-4)9-19(18)35(28,30)31/h5-6,9-10,14,21H,7-8,11H2,1-4H3,(H,27,29)/t14-,21+/m1/s1.

What are the key properties of 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?

5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 525.99 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171096402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).