ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

C77H68F3N11O17 — CID 161304011

About ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 161304011) has the molecular formula C77H68F3N11O17 and a molecular weight of 1476.44 g/mol. Its IUPAC name is ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

• Compound Name: ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
• PubChem CID: 161304011
• Molecular Formula: C77H68F3N11O17
• Molecular Weight: 1476.44 g/mol
• Exact Mass: 1475.47
• IUPAC Name: ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
• SMILES: CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NC)O3.CNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCc3ccc(OC)cc3)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.CNC(=O)[C@@H]1Cn2c(=O)c(C(N)=O)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
• InChI: InChI=1S/C29H26FN3O6.C28H25FN4O6.C20H17FN4O5/c1-3-37-29(36)22-26(38-16-18-7-5-4-6-8-18)23-24-25(39-21(27(34)31-2)15-33(24)28(22)35)19(14-32-23)13-17-9-11-20(30)12-10-17;1-30-26(35)20-14-33-23-22(31-13-17(25(23)39-20)11-15-3-7-18(29)8-4-15)24(34)21(28(33)37)27(36)32-12-16-5-9-19(38-2)10-6-16;1-23-19(28)12-8-25-15-14(16(26)13(18(22)27)20(25)29)24-7-10(17(15)30-12)6-9-2-4-11(21)5-3-9/h4-12,14,21H,3,13,15-16H2,1-2H3,(H,31,34);3-10,13,20,34H,11-12,14H2,1-2H3,(H,30,35)(H,32,36);2-5,7,12,26H,6,8H2,1H3,(H2,22,27)(H,23,28)/t21-;20-;12-/m000/s1
• InChIKey: VHZOGAZWGXRTCK-YDBNPODZSA-N
• XLogP: 6.10
• TPSA: 377.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1476.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The IUPAC name of ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 161304011) is ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

What is the SMILES notation for ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The canonical SMILES for ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NC)O3.CNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCc3ccc(OC)cc3)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.CNC(=O)[C@@H]1Cn2c(=O)c(C(N)=O)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.

What is the InChIKey of ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

The InChIKey is VHZOGAZWGXRTCK-YDBNPODZSA-N. The full InChI is InChI=1S/C29H26FN3O6.C28H25FN4O6.C20H17FN4O5/c1-3-37-29(36)22-26(38-16-18-7-5-4-6-8-18)23-24-25(39-21(27(34)31-2)15-33(24)28(22)35)19(14-32-23)13-17-9-11-20(30)12-10-17;1-30-26(35)20-14-33-23-22(31-13-17(25(23)39-20)11-15-3-7-18(29)8-4-15)24(34)21(28(33)37)27(36)32-12-16-5-9-19(38-2)10-6-16;1-23-19(28)12-8-25-15-14(16(26)13(18(22)27)20(25)29)24-7-10(17(15)30-12)6-9-2-4-11(21)5-3-9/h4-12,14,21H,3,13,15-16H2,1-2H3,(H,31,34);3-10,13,20,34H,11-12,14H2,1-2H3,(H,30,35)(H,32,36);2-5,7,12,26H,6,8H2,1H3,(H2,22,27)(H,23,28)/t21-;20-;12-/m000/s1.

What are the key properties of ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?

ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 1476.44 g/mol, XLogP of 6.10, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide;(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 161304011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).