3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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

C54H46F2N6O13 — CID 159106131

About 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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

3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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 (PubChem CID 159106131) has the molecular formula C54H46F2N6O13 and a molecular weight of 1024.99 g/mol. Its IUPAC name is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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.

Molecular Properties

• Compound Name: 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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
• PubChem CID: 159106131
• Molecular Formula: C54H46F2N6O13
• Molecular Weight: 1024.99 g/mol
• Exact Mass: 1024.31
• IUPAC Name: 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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
• SMILES: CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3
• InChI: InChI=1S/C28H21FN2O7.C26H25FN4O6/c1-2-36-28(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;1-26(2)13-36-9-8-31(26)24(34)17-12-30-20-19(21(32)18(25(30)35)23(33)28-3)29-11-15(22(20)37-17)10-14-4-6-16(27)7-5-14/h3-11,13-14H,2,12,15H2,1H3,(H,33,34);4-7,11-12,32H,8-10,13H2,1-3H3,(H,28,33)
• InChIKey: KDXJGDQXCCNEQT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 239.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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?

The IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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 (CID 159106131) is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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.

What is the SMILES notation for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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?

The canonical SMILES for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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 is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3.

What is the InChIKey of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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?

The InChIKey is KDXJGDQXCCNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O7.C26H25FN4O6/c1-2-36-28(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;1-26(2)13-36-9-8-31(26)24(34)17-12-30-20-19(21(32)18(25(30)35)23(33)28-3)29-11-15(22(20)37-17)10-14-4-6-16(27)7-5-14/h3-11,13-14H,2,12,15H2,1H3,(H,33,34);4-7,11-12,32H,8-10,13H2,1-3H3,(H,28,33).

What are the key properties of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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?

3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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 has a molecular weight of 1024.99 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide;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 is sourced from PubChem (CID 159106131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).