(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C107H92F4N8O23 — CID 123300307

About (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 123300307) has the molecular formula C107H92F4N8O23 and a molecular weight of 1933.94 g/mol. Its IUPAC name is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• PubChem CID: 123300307
• Molecular Formula: C107H92F4N8O23
• Molecular Weight: 1933.94 g/mol
• Exact Mass: 1932.62
• IUPAC Name: (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• SMILES: CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)O)O3.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](C(=O)CC)O3
• InChI: InChI=1S/C30H27FN2O6.C27H21FN2O6.C27H23FN2O5.C23H21FN2O6/c1-3-22(34)23-16-33-26-25(32-15-20(27(26)39-23)14-18-10-12-21(31)13-11-18)28(24(29(33)35)30(36)37-4-2)38-17-19-8-6-5-7-9-19;1-15(31)21-25(35-14-17-5-3-2-4-6-17)22-23-24(36-20(27(33)34)13-30(23)26(21)32)18(12-29-22)11-16-7-9-19(28)10-8-16;1-16(32)22-26(34-15-18-5-3-2-4-6-18)23-24-25(35-21(14-31)13-30(24)27(22)33)19(12-29-23)11-17-7-9-20(28)10-8-17;1-3-15(27)16-11-26-19-18(20(28)17(22(26)29)23(30)31-4-2)25-10-13(21(19)32-16)9-12-5-7-14(24)8-6-12/h5-13,15,23H,3-4,14,16-17H2,1-2H3;2-10,12,20H,11,13-14H2,1H3,(H,33,34);2-10,12,21,31H,11,13-15H2,1H3;5-8,10,16,28H,3-4,9,11H2,1-2H3/t23-;20-;21-;16-/m1111/s1
• InChIKey: NATXFQADMJRUCS-HBZVVWKVSA-N
• XLogP: 14.79
• TPSA: 402.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.94
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 123300307) is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

What is the SMILES notation for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

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

What is the InChIKey of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The InChIKey is NATXFQADMJRUCS-HBZVVWKVSA-N. The full InChI is InChI=1S/C30H27FN2O6.C27H21FN2O6.C27H23FN2O5.C23H21FN2O6/c1-3-22(34)23-16-33-26-25(32-15-20(27(26)39-23)14-18-10-12-21(31)13-11-18)28(24(29(33)35)30(36)37-4-2)38-17-19-8-6-5-7-9-19;1-15(31)21-25(35-14-17-5-3-2-4-6-17)22-23-24(36-20(27(33)34)13-30(23)26(21)32)18(12-29-22)11-16-7-9-19(28)10-8-16;1-16(32)22-26(34-15-18-5-3-2-4-6-18)23-24-25(35-21(14-31)13-30(24)27(22)33)19(12-29-23)11-17-7-9-20(28)10-8-17;1-3-15(27)16-11-26-19-18(20(28)17(22(26)29)23(30)31-4-2)25-10-13(21(19)32-16)9-12-5-7-14(24)8-6-12/h5-13,15,23H,3-4,14,16-17H2,1-2H3;2-10,12,20H,11,13-14H2,1H3,(H,33,34);2-10,12,21,31H,11,13-15H2,1H3;5-8,10,16,28H,3-4,9,11H2,1-2H3/t23-;20-;21-;16-/m1111/s1.

What are the key properties of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 1933.94 g/mol, XLogP of 14.79, 29 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid;ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-3-propanoyl-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]-12-oxo-10-phenylmethoxy-3-propanoyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 123300307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).