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

C41H37F2N5O11 — CID 157381862

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

ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 157381862) has the molecular formula C41H37F2N5O11 and a molecular weight of 813.77 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 157381862
• Molecular Formula: C41H37F2N5O11
• Molecular Weight: 813.77 g/mol
• Exact Mass: 813.25
• IUPAC Name: ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3
• InChI: InChI=1S/C21H19FN2O6.C20H18FN3O5/c1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11;1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10/h3-6,8,14,25-26H,2,7,9-10H2,1H3;2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27)
• InChIKey: BKZBDCQUDHXMRJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.77
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 157381862) is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

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

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

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

The InChIKey is BKZBDCQUDHXMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6.C20H18FN3O5/c1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11;1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10/h3-6,8,14,25-26H,2,7,9-10H2,1H3;2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27).

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

ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 813.77 g/mol, XLogP of 2.71, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 157381862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).