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

C29H25FN2O6 — CID 59158343

About ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate

ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate (PubChem CID 59158343) has the molecular formula C29H25FN2O6 and a molecular weight of 516.53 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate
• PubChem CID: 59158343
• Molecular Formula: C29H25FN2O6
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.17
• IUPAC Name: ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate
• SMILES: CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(COC)O3
• InChI: InChI=1S/C29H25FN2O6/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/h4-12,14-15H,3,13,16-17H2,1-2H3
• InChIKey: ZGLYDMXVKDIFGB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate?

The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate (CID 59158343) is ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate.

What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate?

The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(COC)O3.

What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate?

The InChIKey is ZGLYDMXVKDIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O6/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/h4-12,14-15H,3,13,16-17H2,1-2H3.

What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate?

ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate has a molecular weight of 516.53 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate is sourced from PubChem (CID 59158343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).