ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane

C74H76F3N7O17 — CID 157113942

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane

ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane (PubChem CID 157113942) has the molecular formula C74H76F3N7O17 and a molecular weight of 1392.45 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane.

Molecular Properties

• Compound Name: ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane
• PubChem CID: 157113942
• Molecular Formula: C74H76F3N7O17
• Molecular Weight: 1392.45 g/mol
• Exact Mass: 1391.52
• IUPAC Name: ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane
• SMILES: C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3
• InChI: InChI=1S/C29H27FN2O6.C22H21FN2O6.C21H20FN3O5.2CH4/c1-3-36-28(35)22-26(37-15-19-7-5-4-6-8-19)23-24-25(38-29(2,17-33)16-32(24)27(22)34)20(14-31-23)13-18-9-11-21(30)12-10-18;1-3-30-21(29)15-18(27)16-17-19(31-22(2,11-26)10-25(17)20(15)28)13(9-24-16)8-12-4-6-14(23)7-5-12;1-21(10-26)9-25-16-15(17(27)14(20(25)29)19(28)23-2)24-8-12(18(16)30-21)7-11-3-5-13(22)6-4-11;;/h4-12,14,33H,3,13,15-17H2,1-2H3;4-7,9,26-27H,3,8,10-11H2,1-2H3;3-6,8,26-27H,7,9-10H2,1-2H3,(H,23,28);2*1H4/t29-;22-;21-;;/m111../s1
• InChIKey: AHEAOXMLVMNJSW-GAVMJAKASA-N
• XLogP: 8.78
• TPSA: 324.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.45
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?

The IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane (CID 157113942) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane.

What is the SMILES notation for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?

The canonical SMILES for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane is C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.

What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?

The InChIKey is AHEAOXMLVMNJSW-GAVMJAKASA-N. The full InChI is InChI=1S/C29H27FN2O6.C22H21FN2O6.C21H20FN3O5.2CH4/c1-3-36-28(35)22-26(37-15-19-7-5-4-6-8-19)23-24-25(38-29(2,17-33)16-32(24)27(22)34)20(14-31-23)13-18-9-11-21(30)12-10-18;1-3-30-21(29)15-18(27)16-17-19(31-22(2,11-26)10-25(17)20(15)28)13(9-24-16)8-12-4-6-14(23)7-5-12;1-21(10-26)9-25-16-15(17(27)14(20(25)29)19(28)23-2)24-8-12(18(16)30-21)7-11-3-5-13(22)6-4-11;;/h4-12,14,33H,3,13,15-17H2,1-2H3;4-7,9,26-27H,3,8,10-11H2,1-2H3;3-6,8,26-27H,7,9-10H2,1-2H3,(H,23,28);2*1H4/t29-;22-;21-;;/m111../s1.

What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?

ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane has a molecular weight of 1392.45 g/mol, XLogP of 8.78, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N,3-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane is sourced from PubChem (CID 157113942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).