11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine

C106H98F4N14O24 — CID 157425196

About 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine

11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine (PubChem CID 157425196) has the molecular formula C106H98F4N14O24 and a molecular weight of 2028.02 g/mol. Its IUPAC name is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine.

Molecular Properties

• Compound Name: 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine
• PubChem CID: 157425196
• Molecular Formula: C106H98F4N14O24
• Molecular Weight: 2028.02 g/mol
• Exact Mass: 2026.68
• IUPAC Name: 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CN.CNC.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3
• InChI: InChI=1S/C30H26FN3O6.C28H21FN2O7.C23H20FN3O6.C22H19FN4O5.C2H7N.CH5N/c1-4-38-30(37)23-27(39-17-19-8-6-5-7-9-19)24-25-26(20(15-32-24)14-18-10-12-21(31)13-11-18)40-22(28(35)33(2)3)16-34(25)29(23)36;1-2-36-28(35)21-25(37-15-17-6-4-3-5-7-17)22-23-24(38-20(27(33)34)14-31(23)26(21)32)18(13-30-22)12-16-8-10-19(29)11-9-16;1-4-32-23(31)16-19(28)17-18-20(13(10-25-17)9-12-5-7-14(24)8-6-12)33-15(21(29)26(2)3)11-27(18)22(16)30;1-24-20(29)15-18(28)16-17-19(12(9-25-16)8-11-4-6-13(23)7-5-11)32-14(21(30)26(2)3)10-27(17)22(15)31;1-3-2;1-2/h5-13,15-16H,4,14,17H2,1-3H3;3-11,13-14H,2,12,15H2,1H3,(H,33,34);5-8,10-11,28H,4,9H2,1-3H3;4-7,9-10,28H,8H2,1-3H3,(H,24,29);3H,1-2H3;2H2,1H3
• InChIKey: BPWLFVLBDSSLFV-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 479.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.02
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine?

The IUPAC name of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine (CID 157425196) is 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine.

What is the SMILES notation for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine?

The canonical SMILES for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CN.CNC.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N(C)C)O3.

What is the InChIKey of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine?

The InChIKey is BPWLFVLBDSSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O6.C28H21FN2O7.C23H20FN3O6.C22H19FN4O5.C2H7N.CH5N/c1-4-38-30(37)23-27(39-17-19-8-6-5-7-9-19)24-25-26(20(15-32-24)14-18-10-12-21(31)13-11-18)40-22(28(35)33(2)3)16-34(25)29(23)36;1-2-36-28(35)21-25(37-15-17-6-4-3-5-7-17)22-23-24(38-20(27(33)34)14-31(23)26(21)32)18(13-30-22)12-16-8-10-19(29)11-9-16;1-4-32-23(31)16-19(28)17-18-20(13(10-25-17)9-12-5-7-14(24)8-6-12)33-15(21(29)26(2)3)11-27(18)22(16)30;1-24-20(29)15-18(28)16-17-19(12(9-25-16)8-11-4-6-13(23)7-5-11)32-14(21(30)26(2)3)10-27(17)22(15)31;1-3-2;1-2/h5-13,15-16H,4,14,17H2,1-3H3;3-11,13-14H,2,12,15H2,1H3,(H,33,34);5-8,10-11,28H,4,9H2,1-3H3;4-7,9-10,28H,8H2,1-3H3,(H,24,29);3H,1-2H3;2H2,1H3.

What are the key properties of 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine?

11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine has a molecular weight of 2028.02 g/mol, XLogP of 11.49, 25 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3-carboxylic acid;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;ethyl 3-(dimethylcarbamoyl)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;methanamine;N-methylmethanamine is sourced from PubChem (CID 157425196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).