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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C94H89F4N9O24 — CID 158501289

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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 158501289) has the molecular formula C94H89F4N9O24 and a molecular weight of 1804.78 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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 158501289
• Molecular Formula: C94H89F4N9O24
• Molecular Weight: 1804.78 g/mol
• Exact Mass: 1803.60
• 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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(COC)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(COC)O3.COCC1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
• InChI: InChI=1S/C29H27FN2O6.C22H22FN3O6.C22H21FN2O6.C21H19FN2O6/c1-3-36-29(34)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17-35-2)15-32(25)28(23)33)20(14-31-24)13-18-9-11-21(30)12-10-18;1-31-11-15-10-26-18-17(19(28)16(22(26)30)21(29)24-6-7-27)25-9-13(20(18)32-15)8-12-2-4-14(23)5-3-12;1-3-30-22(28)16-19(26)17-18-20(31-15(11-29-2)10-25(18)21(16)27)13(9-24-17)8-12-4-6-14(23)7-5-12;1-2-29-21(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/h4-12,14,22H,3,13,15-17H2,1-2H3;2-5,9,15,27-28H,6-8,10-11H2,1H3,(H,24,29);4-7,9,15,26H,3,8,10-11H2,1-2H3;3-6,8,14,25-26H,2,7,9-10H2,1H3
• InChIKey: HJXRGRCFBHSJKG-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 422.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.78
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 158501289) 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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(COC)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(COC)O3.COCC1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.

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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is HJXRGRCFBHSJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6.C22H22FN3O6.C22H21FN2O6.C21H19FN2O6/c1-3-36-29(34)23-27(37-16-19-7-5-4-6-8-19)24-25-26(38-22(17-35-2)15-32(25)28(23)33)20(14-31-24)13-18-9-11-21(30)12-10-18;1-31-11-15-10-26-18-17(19(28)16(22(26)30)21(29)24-6-7-27)25-9-13(20(18)32-15)8-12-2-4-14(23)5-3-12;1-3-30-22(28)16-19(26)17-18-20(31-15(11-29-2)10-25(18)21(16)27)13(9-24-17)8-12-4-6-14(23)7-5-12;1-2-29-21(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/h4-12,14,22H,3,13,15-17H2,1-2H3;2-5,9,15,27-28H,6-8,10-11H2,1H3,(H,24,29);4-7,9,15,26H,3,8,10-11H2,1-2H3;3-6,8,14,25-26H,2,7,9-10H2,1H3.

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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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 1804.78 g/mol, XLogP of 9.43, 27 rotatable bonds, 6 hydrogen bond donors, and 32 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;ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-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-N-(2-hydroxyethyl)-3-(methoxymethyl)-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 158501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).