(1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid

C36H40FN3O6S — CID 160617556

About (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid

(1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid (PubChem CID 160617556) has the molecular formula C36H40FN3O6S and a molecular weight of 661.80 g/mol. Its IUPAC name is (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid
• PubChem CID: 160617556
• Molecular Formula: C36H40FN3O6S
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.26
• IUPAC Name: (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5C=C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1F
• InChI: InChI=1S/C36H40FN3O6S/c1-20(2)27-19-47-33(39-27)26-16-30(23-11-12-29(45-4)31(37)32(23)38-26)46-22-14-24-25(15-22)34(42)40(3)13-9-7-5-6-8-10-21-17-36(21,35(43)44)18-28(24)41/h6,10-12,16,19-22,24-25H,5,7,9,13-15,17-18H2,1-4H3,(H,43,44)/t8?,21-,22-,24-,25-,36-/m1/s1
• InChIKey: JLBCZPQJHKMRMH-CAQTZDJDSA-N
• XLogP: 6.81
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid?

The IUPAC name of (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid (CID 160617556) is (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid.

What is the SMILES notation for (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid?

The canonical SMILES for (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5C=C=CCCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1F.

What is the InChIKey of (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid?

The InChIKey is JLBCZPQJHKMRMH-CAQTZDJDSA-N. The full InChI is InChI=1S/C36H40FN3O6S/c1-20(2)27-19-47-33(39-27)26-16-30(23-11-12-29(45-4)31(37)32(23)38-26)46-22-14-24-25(15-22)34(42)40(3)13-9-7-5-6-8-10-21-17-36(21,35(43)44)18-28(24)41/h6,10-12,16,19-22,24-25H,5,7,9,13-15,17-18H2,1-4H3,(H,43,44)/t8?,21-,22-,24-,25-,36-/m1/s1.

What are the key properties of (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid?

(1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid has a molecular weight of 661.80 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,16R,18R)-18-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-14-azatricyclo[14.3.0.04,6]nonadeca-7,8-diene-4-carboxylic acid is sourced from PubChem (CID 160617556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).