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

C53H47F2N7O12 — CID 157094476

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

11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane (PubChem CID 157094476) has the molecular formula C53H47F2N7O12 and a molecular weight of 1011.99 g/mol. Its IUPAC name is 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane.

Molecular Properties

• Compound Name: 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane
• PubChem CID: 157094476
• Molecular Formula: C53H47F2N7O12
• Molecular Weight: 1011.99 g/mol
• Exact Mass: 1011.33
• IUPAC Name: 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane
• SMILES: C.C.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CNC(=O)C1=Cn2c(=O)c(C(=O)NCCC#N)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
• InChI: InChI=1S/C28H21FN2O7.C23H18FN5O5.2CH4/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;1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12;;/h3-11,13-14H,2,12,15H2,1H3,(H,33,34);3-6,10-11,30H,2,8-9H2,1H3,(H,26,31)(H,27,32);2*1H4
• InChIKey: AFAWVTINXQLTAQ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 263.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.99
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane (CID 157094476) is 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane.

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

The canonical SMILES for 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane is C.C.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)O)O3.CNC(=O)C1=Cn2c(=O)c(C(=O)NCCC#N)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.

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

The InChIKey is AFAWVTINXQLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O7.C23H18FN5O5.2CH4/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;1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12;;/h3-11,13-14H,2,12,15H2,1H3,(H,33,34);3-6,10-11,30H,2,8-9H2,1H3,(H,26,31)(H,27,32);2*1H4.

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

11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane has a molecular weight of 1011.99 g/mol, XLogP of 6.84, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide;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;methane is sourced from PubChem (CID 157094476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).