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

C56H48F5N7O13 — CID 158502361

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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (PubChem CID 158502361) has the molecular formula C56H48F5N7O13 and a molecular weight of 1122.03 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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.

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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
• PubChem CID: 158502361
• Molecular Formula: C56H48F5N7O13
• Molecular Weight: 1122.03 g/mol
• Exact Mass: 1121.32
• 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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
• SMILES: CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCN(CC(F)(F)F)CC1)O3
• InChI: InChI=1S/C28H27F4N5O6.C28H21FN2O7/c1-42-11-6-33-25(39)20-23(38)21-22-24(17(13-34-21)12-16-2-4-18(29)5-3-16)43-19(14-37(22)27(20)41)26(40)36-9-7-35(8-10-36)15-28(30,31)32;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/h2-5,13-14,38H,6-12,15H2,1H3,(H,33,39);3-11,13-14H,2,12,15H2,1H3,(H,33,34)
• InChIKey: HKAVZJGJMMMTOK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 243.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.03
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (CID 158502361) 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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.

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

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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCN(CC(F)(F)F)CC1)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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

The InChIKey is HKAVZJGJMMMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O6.C28H21FN2O7/c1-42-11-6-33-25(39)20-23(38)21-22-24(17(13-34-21)12-16-2-4-18(29)5-3-16)43-19(14-37(22)27(20)41)26(40)36-9-7-35(8-10-36)15-28(30,31)32;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/h2-5,13-14,38H,6-12,15H2,1H3,(H,33,39);3-11,13-14H,2,12,15H2,1H3,(H,33,34).

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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide has a molecular weight of 1122.03 g/mol, XLogP of 6.26, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is sourced from PubChem (CID 158502361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).