(11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane

C76H77F5N8O13 — CID 159907006

About (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane

(11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane (PubChem CID 159907006) has the molecular formula C76H77F5N8O13 and a molecular weight of 1405.48 g/mol. Its IUPAC name is (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane.

Molecular Properties

• Compound Name: (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane
• PubChem CID: 159907006
• Molecular Formula: C76H77F5N8O13
• Molecular Weight: 1405.48 g/mol
• Exact Mass: 1404.55
• IUPAC Name: (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane
• SMILES: C.CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2
• InChI: InChI=1S/C29H27F2N3O4.C24H26N2O5.C22H20F3N3O4.CH4/c30-20-9-6-19(23(31)12-20)13-32-28(36)22-14-33-15-24-18-7-10-21(11-8-18)34(24)29(37)25(33)27(26(22)35)38-16-17-4-2-1-3-5-17;1-2-30-24(29)18-12-25-13-19-16-8-10-17(11-9-16)26(19)23(28)20(25)22(21(18)27)31-14-15-6-4-3-5-7-15;23-11-5-15(24)13(16(25)6-11)7-26-21(31)14-8-27-9-17-10-1-3-12(4-2-10)28(17)22(32)18(27)20(30)19(14)29;/h1-6,9,12,14,18,21,24H,7-8,10-11,13,15-16H2,(H,32,36);3-7,12,16-17,19H,2,8-11,13-14H2,1H3;5-6,8,10,12,17,30H,1-4,7,9H2,(H,26,31);1H4/t18?,21?,24-;16?,17?,19-;10?,12?,17-;/m000./s1
• InChIKey: NWRYSNLFWFKCTD-XHIVDYIJSA-N
• XLogP: 9.97
• TPSA: 250.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.48
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane?

The IUPAC name of (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane (CID 159907006) is (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane.

What is the SMILES notation for (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane?

The canonical SMILES for (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane is C.CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.

What is the InChIKey of (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane?

The InChIKey is NWRYSNLFWFKCTD-XHIVDYIJSA-N. The full InChI is InChI=1S/C29H27F2N3O4.C24H26N2O5.C22H20F3N3O4.CH4/c30-20-9-6-19(23(31)12-20)13-32-28(36)22-14-33-15-24-18-7-10-21(11-8-18)34(24)29(37)25(33)27(26(22)35)38-16-17-4-2-1-3-5-17;1-2-30-24(29)18-12-25-13-19-16-8-10-17(11-9-16)26(19)23(28)20(25)22(21(18)27)31-14-15-6-4-3-5-7-15;23-11-5-15(24)13(16(25)6-11)7-26-21(31)14-8-27-9-17-10-1-3-12(4-2-10)28(17)22(32)18(27)20(30)19(14)29;/h1-6,9,12,14,18,21,24H,7-8,10-11,13,15-16H2,(H,32,36);3-7,12,16-17,19H,2,8-11,13-14H2,1H3;5-6,8,10,12,17,30H,1-4,7,9H2,(H,26,31);1H4/t18?,21?,24-;16?,17?,19-;10?,12?,17-;/m000./s1.

What are the key properties of (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane?

(11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane has a molecular weight of 1405.48 g/mol, XLogP of 9.97, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[(2,4-difluorophenyl)methyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;ethyl (11R)-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane is sourced from PubChem (CID 159907006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).