tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

C29H38FN7O5 — CID 170336871

About tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 170336871) has the molecular formula C29H38FN7O5 and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• PubChem CID: 170336871
• Molecular Formula: C29H38FN7O5
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.29
• IUPAC Name: tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• SMILES: CCC12CN(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)CCN1c1cc(-c3cccc(F)c3O)nnc1NC2=O
• InChI: InChI=1S/C29H38FN7O5/c1-7-29-17-34(25(40)37-14-12-35(16-28(37,5)6)26(41)42-27(2,3)4)11-13-36(29)21-15-20(32-33-23(21)31-24(29)39)18-9-8-10-19(30)22(18)38/h8-10,15,38H,7,11-14,16-17H2,1-6H3,(H,31,33,39)
• InChIKey: YCBBZDLZUXOBAA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 170336871) is tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is CCC12CN(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)CCN1c1cc(-c3cccc(F)c3O)nnc1NC2=O.

What is the InChIKey of tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The InChIKey is YCBBZDLZUXOBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O5/c1-7-29-17-34(25(40)37-14-12-35(16-28(37,5)6)26(41)42-27(2,3)4)11-13-36(29)21-15-20(32-33-23(21)31-24(29)39)18-9-8-10-19(30)22(18)38/h8-10,15,38H,7,11-14,16-17H2,1-6H3,(H,31,33,39).

What are the key properties of tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170336871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).